Type: MAR scanner 345 mm plate / Detector: IMAGE PLATE / Date: Dec 15, 2011
Radiation
Monochromator: Ni FILTER / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 1.54179 Å / Relative weight: 1
Reflection
Resolution: 2.23→171.061 Å / Num. all: 72711 / Num. obs: 72711 / % possible obs: 93.5 % / Redundancy: 6.2 % / Rsym value: 0.081 / Net I/σ(I): 14.3
Reflection shell
Diffraction-ID: 1
Resolution (Å)
Redundancy (%)
Rmerge(I) obs
Mean I/σ(I) obs
Num. measured all
Num. unique all
Rsym value
% possible all
2.23-2.33
4.2
0.252
3.1
35589
8561
0.252
76.3
2.33-2.47
4.4
0.235
3.3
44372
10165
0.235
95.8
2.47-2.65
4.3
0.165
4.6
40126
9379
0.165
93.8
2.65-2.86
4.1
0.117
6.3
35058
8517
0.117
91.8
2.86-3.13
5.7
0.145
4.5
45985
8063
0.145
93.9
3.13-3.5
8.5
0.116
6.1
66763
7861
0.116
100
3.5-4.04
8.4
0.08
8.6
58629
6939
0.08
100
4.04-4.95
8.7
0.06
11.1
51950
5939
0.06
100
4.95-7
9.7
0.059
10.8
44607
4614
0.059
100
7-45.664
9.2
0.041
14
24553
2673
0.041
99.7
-
Phasing
Phasing
Method: molecular replacement
Phasing MR
Model details: Phaser MODE: MR_AUTO
Highest resolution
Lowest resolution
Rotation
3.01 Å
45.68 Å
Translation
3.01 Å
45.68 Å
-
Processing
Software
Name
Version
Classification
NB
MOSFLM
datareduction
SCALA
3.3.16
datascaling
PHASER
2.3.0
phasing
REFMAC
refinement
PDB_EXTRACT
3.11
dataextraction
MAR345dtb
datacollection
Refinement
Method to determine structure: MOLECULAR REPLACEMENT / Resolution: 2.23→45.66 Å / Cor.coef. Fo:Fc: 0.931 / Cor.coef. Fo:Fc free: 0.905 / WRfactor Rfree: 0.2553 / WRfactor Rwork: 0.2145 / Occupancy max: 1 / Occupancy min: 1 / FOM work R set: 0.8219 / SU B: 14.231 / SU ML: 0.169 / SU R Cruickshank DPI: 0.3003 / SU Rfree: 0.2317 / Cross valid method: THROUGHOUT / σ(F): 0 / ESU R: 0.3 / ESU R Free: 0.232 / Stereochemistry target values: MAXIMUM LIKELIHOOD Details: HYDROGENS HAVE BEEN USED IF PRESENT IN THE INPUT U VALUES: RESIDUAL ONLY
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.2645
3655
5 %
RANDOM
Rwork
0.2228
-
-
-
obs
0.225
72702
95.54 %
-
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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