Type: MAR scanner 345 mm plate / Detector: IMAGE PLATE / Details: Mar345
Radiation
Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 1.54 Å / Relative weight: 1
Reflection
Resolution: 1.807→79.692 Å / Num. all: 99965 / Num. obs: 99965 / % possible obs: 97.6 % / Redundancy: 3.7 % / Rsym value: 0.059 / Net I/σ(I): 12.2
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
1.807-1.9
3.4
0.442
1.7
42867
12646
0.442
85.6
1.9-2.01
3.5
0.272
2.8
48580
13824
0.272
98.8
2.01-2.15
3.6
0.184
4.2
47152
13102
0.184
99.5
2.15-2.32
3.7
0.125
6.1
45418
12274
0.125
99.8
2.32-2.54
3.8
0.087
8.7
43078
11328
0.087
100
2.54-2.84
3.9
0.064
11.7
39697
10294
0.064
100
2.84-3.28
3.9
0.046
15.1
35450
9119
0.046
100
3.28-4.02
3.9
0.035
18
30371
7782
0.035
100
4.02-5.69
3.9
0.029
20.7
23681
6096
0.029
100
5.69-43.08
3.6
0.038
7.7
12754
3500
0.038
99.7
-
Phasing
Phasing
Method: molecular replacement
Phasing MR
Model details: Phaser MODE: MR_AUTO
Highest resolution
Lowest resolution
Rotation
2.5 Å
43.08 Å
Translation
2.5 Å
43.08 Å
-
Processing
Software
Name
Version
Classification
NB
SCALA
3.3.16
datascaling
PHASER
2.3.0
phasing
REFMAC
5.6.0117
refinement
PDB_EXTRACT
3.11
dataextraction
Refinement
Method to determine structure: MOLECULAR REPLACEMENT / Resolution: 1.807→43.08 Å / Cor.coef. Fo:Fc: 0.952 / Cor.coef. Fo:Fc free: 0.946 / Occupancy max: 1 / Occupancy min: 1 / SU B: 5.09 / SU ML: 0.077 / Cross valid method: THROUGHOUT / σ(F): 0 / ESU R: 0.119 / ESU R Free: 0.109 / 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
0.2129
4988
5 %
RANDOM
Rwork
0.1937
-
-
-
obs
0.1947
99755
98.72 %
-
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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