
 Generate File TITLE:   .
 Crystal Identifier:    ref-ldh2ow3_1



 *** WARNING *** No attempt will be made to measure overloaded reflections
 Use keywords PROFILE OVERLOAD to estimate overloads by profile fitting
 IMAGE    CCX    CCY    CCOM   DIST YSCALE  TILT TWIST   ROFF   TOFF  RESID  WRESID    FULL   PART   OVRL  NEG  BAD  I/SIGI  I/SIGI   Rsym  Nsym SDRAT
                                                                                                             overall (at 0.9A)
     2   0.00   0.11    0.11  129.3  0.999     1   -15   0.00   0.00  0.059     0.7     136   4555     3  1299    3   12.1     0.0    0.000    0   0.0


 *** Warning messages ***

 *** SERIOUS PROBLEMS ***
 ========================
 The following problems may have a significant effect on data quality
 Action should be taken to eliminate these warnings.

 ERROR IN DETECTOR GAIN
 ======================
 The ratio of the observed variation in background pixels to that
 expected statistically (the BGRATIO) lies outside the range 0.9 to 1.1.
 Actual values: minimum:  0.90  maximum:  0.90
 The most likely explanation is that the GAIN of the detector is incorrect.
 The current GAIN is 0.25 but the observed BGRATIO suggests it should be
 set to 0.20.
 NOTE however that diffuse scatter can lead to an increased value of BGRATIO
 even when the gain is correct.
 Since the gain for any detector should remain constant, it should be worked out
 for a crystal giving strong diffraction and "clean" spots (ie no disorder or
 diffuse scatter)and kept at this value.
 Processing data with an incorrect gain will result in a systematic 
 overestimate of very weak reflections and incorrect standard deviations.


 *** PROBLEMS WORTH CONSIDERING ***
 ==================================
 The following warnings suggest that the processing might be improved
 if appropriate action is taken.


 POOR PROFILES IN SOME AREAS
 ===========================
 For  8 profiles the correlation coefficient with the central profile is less than 0.5.
 Smallest correlation coefficient is -0.13
 Possible reasons are:
 1) Very weak diffraction (consider cutting back the resolution)
 2) Errors in cell parameters (check DELX, DELY for the standard profiles).
 3) Genuine variation due to high obliquity (for example).
 4) Presence of zingers or spots from an ice or salt crystal which are much
 stronger than the protein spots. Sometimes these can be rejected using
 the PROFILE CUTOFF keywords.

 A low correlation does NOT necessarily mean that the processing needs to be changed.

 The image number, profile box number and correlation coefficient for
 up to the first 6 occurences are:
   ID BOX CORRLN     ID BOX CORRLN     ID BOX CORRLN     ID BOX CORRLN   
    2   1  -0.05      2   4   0.10      2  10  -0.13      2  19   0.17
    2  22   0.24      2  23   0.12


 *** THE FOLLOWING ARE MAINLY FOR INFORMATION ***
 ================================================
 In some cases it may be possible to change the processing to eliminate
 some of these warnings.

 SPOT OVERLAP
 ============
 Adjacent spots overlap. This will produce systematic errors in the intensities.
 Note that this warning will arise even if only one pair of spots in
 one area of the detector overlap. Look at the standard profiles to see how
 serious the overlap is.
 The minimum allowed spot separation (SEPARATION keyword) was  0.7 0.7mm.
 The actual spot size determined by the mask optimisation is 0.7 by 0.7mm
 in the centre of the image and the largest spot size is 1.1 by 1.5mm.
 The separation given should be at least as large as the spot size
 in the centre of the image (keyword SEPARATION).
 Check standard profiles carefully to ensure that the optimisation of the
 raster parameters has worked correctly.
 The effective size of the spots can be controlled by PROFILE TOLERANCE 
 keywords. If the peak regions look too large (ie they include too much of the
 tails of the spot), try increasing TOLERANCE (current value 0.030) by
 eg 0.005 and see if profiles look better.
 (Increasing TOLERANCE will decrease spot size).
 As a last resort the profile optimisation can be turned off using keywords
 PROFILE NOOPT.

 In cases of serious overlap, (ie if the pattern is very dense), then the
 SEPARATION CLOSE option should be used (eg SEPARATION  1.0 1.0 CLOSE)
 and it may also help to suppress profile optimisation in these cases
 (PROFILE NOOPT)keyword. See help library for details.

 AVERAGING OF STANDARD PROFILES
 ==============================
 Profile averaging has been performed for some of the standard profiles.
 If possible this should be avoided, eg by accumulating the profiles
 over more images (BLOCK parameter on PROCESS keyword).
 Do not attempt to process spots that are not really there !
 If profiles are being averaged because the RMSBG is too high, but 
 this is because of diffuse scatter, it is best to increase the maximum 
 allowed RMSBG (default value 20.0): PROFILE RMSBG 25 (for example).
 $TABLE: Refined detector parameters:
 $GRAPHS :Camera constants CCX CCY (mm) CCOM (deg) v image:A:1,2,3,4:  
 :Distance (mm) v image:A:1,5:
 :Yscale v image:A:1,6:
 :Tilt and twist (hundredths of deg) v image:A:1,7,8:
 :ROFF and TOFF (mm) v image:A:1,9,10:
 :Positional error (mm) and weighted error v image:A:1,11,12:
 :I/sig(I) overall and outer v image:N:1,18,19:
 :Rsym v image:N:1,20:  
 :SDratio v image:N:1,22:  
 :Number of overloads and badspots v image:A:1,15,17: $$
 IMAGE    CCX    CCY    CCOM   DIST YSCALE  TILT TWIST   ROFF   TOFF  RESID  WRESID    FULL   PART   OVRL  NEG  BAD I/sigI I/sigI_out  Rsym  Nsym SDRAT $$ $$
     2   0.00   0.11    0.11  129.3  0.999     1   -15   0.00   0.00  0.059     0.7     136   4555     3  1299    3   12.1     0.0    0.000    0   0.0
 $$
  $TABLE: Post refinement:
 $GRAPHS :Missets phix phiy phiz v image:A:1,2,3,4:  
 :Cell parameters A,B,C v image:A:1,5,6,7:  
 :Cell angles alpha beta gamma v image:A:1,8,9,10:  
 :Mosaic spread v image:A:1,11:  
 :Beam divergences v image:A:1,12,13: $$  
 Image     PHIX     PHIY     PHIZ        A        B        C      ALPHA     BETA    GAMMA   MOSAIC   DIVH   DIVV    Resid      NR $$ $$
 $$
