Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 0.9795 Å / Relative weight: 1
Reflection
Resolution: 2→179.618 Å / Num. all: 47663 / Num. obs: 47663 / % possible obs: 96.1 % / Redundancy: 4.5 % / Rsym value: 0.077 / Net I/σ(I): 13
Reflection shell
Diffraction-ID: 1
Resolution (Å)
Redundancy (%)
Rmerge(I) all
Rmerge(I) obs
Mean I/σ(I) obs
Num. measured all
Num. unique all
Rpim(I) all
Rrim(I) all
Rsym value
Net I/σ(I) obs
% possible all
2-2.11
4.3
0.385
0.339
2.2
29012
6683
0.178
0.385
0.339
4.2
93.7
2.11-2.24
4.6
0.273
0.242
3.1
30427
6621
0.123
0.273
0.242
5.9
97.6
2.24-2.39
4.6
0.196
0.174
4.3
28432
6186
0.088
0.196
0.174
7.8
97.1
2.39-2.58
4.6
0.148
0.131
5.6
26588
5799
0.066
0.148
0.131
9.9
97.4
2.58-2.83
4.6
0.116
0.103
7.1
24458
5359
0.052
0.116
0.103
12.3
97.6
2.83-3.16
4.5
0.081
0.072
9.7
22078
4857
0.036
0.081
0.072
16.5
97.4
3.16-3.65
4.5
0.059
0.052
11.9
19330
4286
0.026
0.059
0.052
22
97
3.65-4.47
4.5
0.054
0.048
12.6
16236
3605
0.024
0.054
0.048
25.3
95.3
4.47-6.32
4.4
0.049
0.043
12.6
11966
2726
0.022
0.049
0.043
26.9
92.5
6.32-44.69
4.7
0.046
0.041
12.1
7233
1541
0.02
0.046
0.041
28.7
89.9
-
Phasing
Phasing
Method: molecular replacement
-
Processing
Software
Name
Version
Classification
NB
SCALA
3.3.9
datascaling
PHASER
phasing
REFMAC
refinement
PDB_EXTRACT
3.11
dataextraction
MOSFLM
datareduction
Refinement
Method to determine structure: MOLECULAR REPLACEMENT / Resolution: 2→43.37 Å / Cor.coef. Fo:Fc: 0.963 / Cor.coef. Fo:Fc free: 0.943 / WRfactor Rfree: 0.1989 / WRfactor Rwork: 0.1598 / Occupancy max: 1 / Occupancy min: 0.3 / FOM work R set: 0.8826 / SU B: 5.897 / SU ML: 0.085 / SU R Cruickshank DPI: 0.1434 / SU Rfree: 0.1358 / Cross valid method: THROUGHOUT / σ(F): 0 / ESU R: 0.143 / ESU R Free: 0.136 / Stereochemistry target values: MAXIMUM LIKELIHOOD Details: HYDROGENS HAVE BEEN USED IF PRESENT IN THE INPUT U VALUES: WITH TLS ADDED
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.2029
1949
4.1 %
RANDOM
Rwork
0.163
-
-
-
obs
0.1646
47638
95.24 %
-
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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