Monochromator: Diamond (111) / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 0.93 Å / Relative weight: 1
Reflection
Redundancy: 32.7 % / Av σ(I) over netI: 6.5 / Number: 660833 / Rsym value: 0.066 / D res high: 1.6 Å / D res low: 53.64 Å / Num. obs: 20184 / % possible obs: 100
Diffraction reflection shell
Highest resolution (Å)
Lowest resolution (Å)
% possible obs (%)
ID
Rmerge(I) obs
Rsym value
Redundancy
5.06
41.93
99.7
1
0.041
0.041
29.1
3.58
5.06
100
1
0.046
0.046
32.2
2.92
3.58
100
1
0.057
0.057
32.6
2.53
2.92
100
1
0.057
0.057
33
2.26
2.53
100
1
0.059
0.059
33.1
2.07
2.26
100
1
0.076
0.076
33.1
1.91
2.07
100
1
0.117
0.117
33.1
1.79
1.91
100
1
0.194
0.194
33.1
1.69
1.79
100
1
0.324
0.324
33.1
1.6
1.69
100
1
0.513
0.513
32.4
Reflection
Resolution: 1.57→28.408 Å / Num. all: 20860 / Num. obs: 20860 / % possible obs: 99.3 % / Redundancy: 11.3 % / Biso Wilson estimate: 21.4 Å2 / Rmerge(I) obs: 0.055 / Rsym value: 0.055 / Net I/σ(I): 8.5
Reflection shell
Resolution: 1.57→1.65 Å / Redundancy: 10.1 % / Rmerge(I) obs: 0.496 / Mean I/σ(I) obs: 3.9 / Num. unique all: 2931 / Rsym value: 0.496 / % possible all: 97.6
-
Phasing
Phasing
Method
SAD
molecular replacement
Phasing MR
Rfactor: 28.82 / Model details: Phaser MODE: MR_AUTO
Highest resolution
Lowest resolution
Rotation
2.5 Å
28.41 Å
Translation
2.5 Å
28.41 Å
Phasing dm
Method: Solvent flattening and Histogram matching / Reflection: 20160
Phasing dm shell
Resolution (Å)
Delta phi final
FOM
Reflection
5.69-100
29.6
0.663
504
4.47-5.69
28.9
0.895
513
3.88-4.47
30.2
0.901
503
3.51-3.88
30.2
0.891
503
3.25-3.51
27.1
0.917
508
3.04-3.25
28.6
0.914
536
2.87-3.04
31
0.906
567
2.73-2.87
31.2
0.896
596
2.6-2.73
32.2
0.899
609
2.49-2.6
31.8
0.913
650
2.39-2.49
30.1
0.912
677
2.31-2.39
31.2
0.897
709
2.23-2.31
31
0.915
712
2.16-2.23
31.6
0.911
756
2.1-2.16
31.6
0.903
780
2.04-2.1
34
0.911
782
1.98-2.04
32.5
0.907
805
1.93-1.98
35.3
0.908
836
1.89-1.93
34
0.896
857
1.84-1.89
34.9
0.9
869
1.8-1.84
35.9
0.891
896
1.77-1.8
34.8
0.896
892
1.73-1.77
35
0.897
932
1.7-1.73
35.5
0.885
958
1.67-1.7
34.4
0.897
944
1.64-1.67
39.3
0.879
984
1.6-1.64
37.9
0.851
1282
-
Processing
Software
Name
Version
Classification
NB
SCALA
3.3.15
datascaling
PHASER
2.1.4
phasing
SHELX
phasing
DM
6.1
phasing
REFMAC
5.5.0102
refinement
PDB_EXTRACT
3.005
dataextraction
ADSC
Quantum
datacollection
MOSFLM
datareduction
SHELXD
phasing
Refinement
Method to determine structure: SAD / Resolution: 1.57→25 Å / Cor.coef. Fo:Fc: 0.968 / Cor.coef. Fo:Fc free: 0.958 / Occupancy max: 1 / Occupancy min: 0.5 / SU B: 2.677 / SU ML: 0.044 / Cross valid method: THROUGHOUT / σ(F): 0 / ESU R: 0.087 / ESU R Free: 0.076 / Stereochemistry target values: MAXIMUM LIKELIHOOD Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS. U VALUES: REFINED INDIVIDUALLY
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.196
1062
5.1 %
RANDOM
Rwork
0.154
-
-
-
all
0.156
20831
-
-
obs
0.156
20831
99.143 %
-
Solvent computation
Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.4 Å / Solvent model: MASK
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