Type: MARMOSAIC 325 mm CCD / Detector: CCD / Date: Nov 16, 2008 / Details: Flat mirror (vertical focusing)
Radiation
Monochromator: Single crystal Si(111) bent monochromator (horizontal focusing) Protocol: MAD / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
ID
Wavelength (Å)
Relative weight
1
0.90496
1
2
0.97858
1
3
0.97824
1
Reflection
Resolution: 2.12→29.323 Å / Num. obs: 38085 / % possible obs: 91.2 % / Observed criterion σ(I): -3 / Redundancy: 5.62 % / Biso Wilson estimate: 34.434 Å2 / Rmerge(I) obs: 0.054 / Net I/σ(I): 12.91
Reflection shell
Resolution (Å)
Rmerge(I) obs
Mean I/σ(I) obs
Num. measured obs
Num. unique obs
Diffraction-ID
% possible all
2.12-2.2
0.411
1.95
13214
6352
1
78.2
2.2-2.28
0.314
2.9
15066
5982
1
85.8
2.28-2.39
0.258
4
20557
7289
1
90.7
2.39-2.51
0.198
5.2
19452
6722
1
91.6
2.51-2.67
0.14
7.3
21326
7263
1
92.5
2.67-2.88
0.112
9.5
22167
7254
1
93.1
2.88-3.16
0.078
13.6
21976
7030
1
94.3
3.16-3.62
0.054
19.5
24062
7365
1
95
3.62-4.55
0.04
27.7
26316
7387
1
96
4.55-29.323
0.029
32.8
29726
7470
1
95.3
-
Phasing
Phasing
Method: MAD
-
Processing
Software
Name
Version
Classification
NB
REFMAC
5.2.0019
refinement
PHENIX
refinement
SHELX
phasing
MolProbity
3beta29
modelbuilding
XSCALE
datascaling
PDB_EXTRACT
3.006
dataextraction
XDS
datareduction
SHELXD
phasing
autoSHARP
phasing
Refinement
Method to determine structure: MAD / Resolution: 2.12→29.323 Å / Cor.coef. Fo:Fc: 0.964 / Cor.coef. Fo:Fc free: 0.939 / Occupancy max: 1 / Occupancy min: 0.23 / SU B: 10.376 / SU ML: 0.14 / TLS residual ADP flag: LIKELY RESIDUAL / Cross valid method: THROUGHOUT / σ(F): 0 / ESU R: 0.223 / ESU R Free: 0.179 Stereochemistry target values: MAXIMUM LIKELIHOOD WITH PHASES Details: 1. HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS. 2. A MET-INHIBITION PROTOCOL WAS USED FOR SELENOMETHIONINE INCORPORATION DURING PROTEIN EXPRESSION. THE OCCUPANCY OF THE SE ATOMS IN THE ...Details: 1. HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS. 2. A MET-INHIBITION PROTOCOL WAS USED FOR SELENOMETHIONINE INCORPORATION DURING PROTEIN EXPRESSION. THE OCCUPANCY OF THE SE ATOMS IN THE MSE RESIDUES WAS REDUCED TO 0.75 FOR THE REDUCED SCATTERING POWER DUE TO PARTIAL S-MET INCORPORATION. 3. ATOM RECORDS CONTAIN RESIDUAL B FACTORS ONLY. 4. THIOCYANATE (SCN) MODELED ARE PRESENT IN CRYSTALLIZATION CONDITIONS.
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.212
1899
5 %
RANDOM
Rwork
0.165
-
-
-
obs
0.167
38084
98.88 %
-
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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