
 Generate File TITLE:   .
 Crystal Identifier:    ref-LDH2O_high_2



 *** 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 1.1A)
     3   0.01   0.12   -0.02  172.7  1.001    11   -13   0.00   0.00  0.058     2.5    2458   1010     7   345   31   21.5     0.0    0.092   58   3.6


 *** Warning messages ***

 There are no SERIOUS problems.


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

 LARGE WEIGHTED RESIDUAL
 =======================
 The weighted residual is rather large (it should be unity, actual maximum value 2.53).
 This is usually due to poor cell parameters..check these and possibly try post-refinement

 EXCESSIVE NUMBER OF BADSPOTS
 ============================
 At least some images have rather a lot of badspots (Maximum number  31)
 They are rejected on the basis of: 
 1) Poor profile fit (PKRATIO >3, controlled by REJECTION PKRATIO).
 2) Too large a BGRATIO (too much background variation, controlled by
    REJECTION BGRATIO).
 3) Too large a background gradient (controlled by REJECTION GRADMAX)
 4) Intensity negative and more than 5 sigma.
 Look at the list of badspots to see what category they fall under.

 Not defining the backstop shadow can give large background plane gradients.
 Very intense images can have unusually large gradients, GRADMAX may have to
 be changed from the default
 A pixel dump of the BADSPOTS can be obtained using REJECTION PLOT
 if the reason for their rejection is not clear


 POOR PROFILES IN SOME AREAS
 ===========================
 For 11 profiles the correlation coefficient with the central profile is less than 0.5.
 Smallest correlation coefficient is -0.29
 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   
    3   3   0.44      3   4   0.00      3   9   0.37      3  10   0.27
    3  16  -0.29      3  17   0.48


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

 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).

 BROAD PROFILES
 ==============
 At least some of the standard profiles have rather long tails
 Percentage of peak pixels with values less than 5% of maximum value is  47.4
 This may be genuine, but may also arise if there is significant diffuse
 scatter which is (incorrectly) being included in the Bragg peak.
 Check the profiles carefully and also inspect the images.
 If the optimisation of the measurement boxes is making the profiles too broad
 (eg a significant number of "0" in the peak regions of the printed profiles)
 then the effective size of the spots can be controlled by PROFILE TOLERANCE
 keywords.
 Try increasing TOLERANCE (current value 0.030) by eg 0.005 and see if the
 profiles look better. (Increasing TOLERANCE  will decrease spot size).
 $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: $$
 IMAGE    CCX    CCY    CCOM   DIST YSCALE  TILT TWIST   ROFF   TOFF  RESID  WRESID    FULL   PART   OVRL  NEG  BAD I/sigI I/sigI_out  Rsym  Nsym SDRAT $$ $$
     3   0.01   0.12   -0.02  172.7  1.001    11   -13   0.00   0.00  0.058     2.5    2458   1010     7   345   31   21.5     0.0    0.092   58   3.6
 $$
  $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: $$  
 Image     PHIX     PHIY     PHIZ        A        B        C      ALPHA     BETA    GAMMA   MOSAIC   DIVH   DIVV    Resid      NR $$ $$
 $$
