Type: MARMOSAIC 325 mm CCD / Detector: CCD / Date: Jan 27, 2011 Details: Flat mirror (vertical focusing); single crystal Si(111) bent monochromator (horizontal focusing)
Radiation
Monochromator: single crystal Si(111) bent / Protocol: MAD / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
ID
Wavelength (Å)
Relative weight
1
0.97899
1
2
0.97947
1
3
0.91837
1
Reflection
Resolution: 2.9→29.566 Å / Num. all: 18559 / Num. obs: 18559 / % possible obs: 99.9 % / Redundancy: 7.4 % / Rsym value: 0.094 / Net I/σ(I): 13.1
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
2.9-2.98
7.5
1.123
1.8
10250
1364
1.123
100
2.98-3.06
7.5
0.821
2.5
9850
1310
0.821
100
3.06-3.15
7.5
0.587
3.4
9702
1289
0.587
100
3.15-3.24
7.5
0.427
4.4
9207
1228
0.427
100
3.24-3.35
7.5
0.302
6.1
9092
1210
0.302
100
3.35-3.47
7.5
0.206
8.1
8762
1168
0.206
100
3.47-3.6
7.5
0.148
10.5
8538
1139
0.148
100
3.6-3.74
7.5
0.124
12.3
8273
1104
0.124
100
3.74-3.91
7.5
0.099
14.6
7823
1046
0.099
100
3.91-4.1
7.4
0.087
16.2
7456
1002
0.087
100
4.1-4.32
7.4
0.072
19.5
7107
954
0.072
100
4.32-4.59
7.4
0.066
21.7
6865
924
0.066
100
4.59-4.9
7.4
0.067
22.6
6296
852
0.067
100
4.9-5.29
7.4
0.076
22.5
5842
793
0.076
100
5.29-5.8
7.4
0.081
22.1
5503
745
0.081
100
5.8-6.48
7.3
0.083
21.5
4880
673
0.083
100
6.48-7.49
7.2
0.075
23.4
4350
607
0.075
100
7.49-9.17
7
0.068
27.7
3673
521
0.068
100
9.17-12.97
6.7
0.062
29.2
2710
405
0.062
100
12.97-29.566
6
0.058
27.8
1356
225
0.058
90.6
-
Phasing
Phasing
Method: MAD
-
Processing
Software
Name
Version
Classification
NB
MolProbity
3beta29
modelbuilding
PDB_EXTRACT
3.1
dataextraction
SHELX
phasing
SHARP
phasing
SCALA
3.3.15
datascaling
REFMAC
5.7.0032
refinement
MOSFLM
datareduction
SHELXD
phasing
Refinement
Method to determine structure: MAD / Resolution: 2.9→29.566 Å / Cor.coef. Fo:Fc: 0.965 / Cor.coef. Fo:Fc free: 0.95 / Occupancy max: 1 / Occupancy min: 0.23 / SU B: 30.399 / SU ML: 0.251 / Cross valid method: THROUGHOUT / σ(F): 0 / ESU R: 1.079 / ESU R Free: 0.312 Stereochemistry target values: MAXIMUM LIKELIHOOD WITH PHASES Details: 1. HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS. 2. ATOM RECORDS CONTAIN SUM OF TLS AND RESIDUAL B FACTORS. 3. ANISOU RECORDS CONTAIN SUM OF TLS AND RESIDUAL U FACTORS. 4. WATERS WERE ...Details: 1. HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS. 2. ATOM RECORDS CONTAIN SUM OF TLS AND RESIDUAL B FACTORS. 3. ANISOU RECORDS CONTAIN SUM OF TLS AND RESIDUAL U FACTORS. 4. WATERS WERE EXCLUDED FROM AUTOMATIC TLS ASSIGNMENT. 5. ZINC (ZN+2) IS MODELED BASED ON A PEAK IN THE ANOMALOUS DIFFERENCE FOURIER AND AN EMISSION PEAK IN THE X-RAY FLUORESCENCE EXCITATION SCAN. 6. THE MODELED SULFATE IONS ARE IN THE CRYSTALLIZATION SOLUTION. 7. THE SCATTERING FACTORS FOR SULFUR, SELENIUM AND ZINC ATOMS WERE ADJUSTED BY REFMAC 5.7.0032 TO ACCOUNT FOR ANOMALOUS DISPERSION. THE SELENIUM CORRECTION WAS DERIVED FROM THE X-RAY FLUORESCENCE MAD SCAN BY CHOOCH. THE CORRECTIONS FOR ZINC AND SULFUR WERE BASED ON THE WAVELENGTH 0.97899 A (S F'= 0.18, SE F'= -7.35, ZN F'= -0.31). THE CROMER MANN VALUES LISTED IN THE CIF VERSION OF THE FILE INCLUDE THIS CORRECTION.
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.2174
948
5.1 %
RANDOM
Rwork
0.1773
-
-
-
obs
0.1793
18530
99.83 %
-
Solvent computation
Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å / Solvent model: BABINET MODEL WITH MASK
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