Mass: 35.453 Da / Num. of mol.: 8 / Source method: obtained synthetically / Formula: Cl
Sequence details
THERE IS NO UNIPROT SEQUENCE DATABASE MATCH AT THE TIME OF PROCESSING. AUTHORS STATE THAT THE ...THERE IS NO UNIPROT SEQUENCE DATABASE MATCH AT THE TIME OF PROCESSING. AUTHORS STATE THAT THE SEQUENCE COULD BE FOUND IN CYANIDIOSCHYZON MEROLAE GENOME DATABASE (CDS# 3264).
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Experimental details
-
Experiment
Experiment
Method: X-RAY DIFFRACTION / Number of used crystals: 2
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Sample preparation
Crystal
Density Matthews: 4.16 Å3/Da / Density % sol: 70.44 %
Crystal grow
Temperature: 298 K / Method: vapor diffusion, hanging drop / pH: 6.7 Details: PEG 400, 200mM ammonium sulfate, pH 6.7, VAPOR DIFFUSION, HANGING DROP, temperature 298K
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Data collection
Diffraction
ID
Crystal-ID
1
1
2
1
Diffraction source
Source
Site
Beamline
ID
Wavelength (Å)
SYNCHROTRON
APS
24-ID-C
1
0.9795
SYNCHROTRON
NSLS
X29A
2
0.9791
Detector
Detector: CCD / Date: Aug 7, 2009
Radiation
Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
ID
Wavelength (Å)
Relative weight
1
0.9795
1
2
0.9791
1
Reflection
Redundancy: 13.2 % / Av σ(I) over netI: 15.4 / Number: 207316 / Rmerge(I) obs: 0.088 / Χ2: 1.56 / D res high: 3.4 Å / D res low: 50 Å / Num. obs: 15696 / % possible obs: 97
Diffraction reflection shell
Highest resolution (Å)
Lowest resolution (Å)
% possible obs (%)
ID
Rmerge(I) obs
Chi squared
Redundancy
7.32
50
98.4
1
0.046
2.736
12.6
5.81
7.32
100
1
0.083
2.321
13.8
5.08
5.81
100
1
0.103
1.581
14.1
4.61
5.08
100
1
0.101
1.464
14.2
4.28
4.61
100
1
0.137
1.359
14.3
4.03
4.28
100
1
0.219
1.218
14.3
3.83
4.03
100
1
0.345
1.163
13.9
3.66
3.83
99.4
1
0.512
1.179
12.8
3.52
3.66
93.8
1
0.736
1.155
11.2
3.4
3.52
77.9
1
0.915
1.117
10.1
Reflection
Resolution: 3.5→50 Å / Num. obs: 56764 / % possible obs: 99.7 % / Redundancy: 5.1 % / Rmerge(I) obs: 0.091 / Χ2: 1.299 / Net I/σ(I): 10.2
Reflection shell
Resolution (Å)
Redundancy (%)
Rmerge(I) obs
Num. unique all
Χ2
% possible all
3.5-3.63
5.1
0.855
5710
0.791
100
3.63-3.77
5.2
0.507
5628
0.904
100
3.77-3.94
5.2
0.362
5709
0.956
100
3.94-4.15
5.2
0.219
5676
1.109
100
4.15-4.41
5.2
0.163
5662
1.239
100
4.41-4.75
5.1
0.117
5645
1.326
100
4.75-5.23
5.1
0.1
5710
1.46
99.9
5.23-5.98
5.1
0.103
5683
1.596
99.9
5.98-7.53
5
0.083
5701
1.99
99.8
7.53-50
4.8
0.054
5640
1.673
97.4
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Processing
Software
Name
Version
Classification
NB
DENZO
datareduction
SCALEPACK
datascaling
REFMAC
5.5.0109
refinement
PDB_EXTRACT
3.1
dataextraction
HKL-2000
datacollection
HKL-2000
datareduction
HKL-2000
datascaling
SHELXS
phasing
Refinement
Method to determine structure: SAD / Resolution: 3.5→29.66 Å / Cor.coef. Fo:Fc: 0.902 / Cor.coef. Fo:Fc free: 0.898 / Occupancy max: 1 / Occupancy min: 0.5 / SU B: 66.125 / SU ML: 0.459 / Cross valid method: THROUGHOUT / σ(F): 0 / ESU R Free: 0.566 / Stereochemistry target values: MAXIMUM LIKELIHOOD Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS. U VALUES WITH TLS ADDED.
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.2841
2774
5 %
RANDOM
Rwork
0.2594
-
-
-
obs
0.2606
52710
97.45 %
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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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