D res high: 2.1 Å / D res low: 46.03 Å / FOM : 0.416 / FOM acentric: 0.429 / FOM centric: 0.128 / Reflection: 43000 / Reflection acentric: 41043 / Reflection centric: 1776
Phasing MR
Model details: Phaser MODE: MR_AUTO
Highest resolution
Lowest resolution
Rotation
3.5 Å
20 Å
Translation
3.5 Å
20 Å
-
Processing
Software
Name
Version
Classification
NB
XSCALE
datascaling
PHASER
2.5.2
phasing
REFMAC
refinement
PDB_EXTRACT
3.11
dataextraction
JDirector
datacollection
XDS
datareduction
Refinement
Method to determine structure: SAD, MOLECULAR REPLACEMENT Starting model: An initial model was obtained from iodide SAD phasing using crystal 2 (P21). The initial model was then used as search model for C2 high resolution data set, crystal 1. Resolution: 1.7→50 Å / Cor.coef. Fo:Fc: 0.958 / Cor.coef. Fo:Fc free: 0.941 / WRfactor Rfree: 0.1996 / WRfactor Rwork: 0.1636 / Occupancy max: 1 / Occupancy min: 0.4 / FOM work R set: 0.8714 / SU B: 3.886 / SU ML: 0.067 / SU R Cruickshank DPI: 0.099 / SU Rfree: 0.1011 / Isotropic thermal model: isotropic, TLS / Cross valid method: THROUGHOUT / σ(F): 0 / ESU R: 0.099 / ESU R Free: 0.101 / Stereochemistry target values: MAXIMUM LIKELIHOOD Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS. U VALUES: WITH TLS ADDED
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.2093
4322
5 %
RANDOM
Rwork
0.1704
-
-
-
all
0.1723
87031
-
-
obs
0.1723
81804
98.97 %
-
Solvent computation
Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å / Solvent model: MASK
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