X-RAY DIFFRACTION

Crystallization Details
Method pH Temprature Details
X-RAY DIFFRACTION 5.5 291 0.1M citrate, 30v/v% 1,4-butanediol, pH 5.5, modified microbatch, temperature 291K
Unit Cell:
a: 55.013 Å b: 91.565 Å c: 54.847 Å α: 90.00° β: 104.24° γ: 90.00°
Symmetry:
Space Group: P 1 21 1
Crystal Properties:
Matthew's Coefficient: 2.8 Solvent Content: 54.9
Refinement Statistics
Diffraction ID Structure Solution Method Cross Validation Method Resolution Limit (High) Resolution Limit (Low) Number of Reflections (Observed) Number of Reflections (R-free) Percent Reflections (Observed) R-Work R-Free Mean Isotropic
X-RAY DIFFRACTION MOLECULAR REPLACEMENT THROUGHOUT 2.301 46.078 22665 713 96.624 ? 0.2478 21.364
Data Collection
Overall
Resolution Limit (High) Resolution Limit (Low) Percent Possible (Observed) R Merge I (Observed) R Sym I (Observed) Net I Over Average Sigma (I) Redundancy Number Reflections (All) Number Reflections (Observed) Observed Criterion Sigma (F) Observed Criterion Sigma (I) B (Isotropic) From Wilson Plot
2.30 53.19 ? ? ? ? ? ? 118284 ? ? ?
Highest Resolution Shell
# Resolution Limits (Low) Resolution Limits (High) Percent Possible (All) Percent Possible (Observed) R-Sym I (Observed) Mean I Over Sigma (Observed) Redundancy Number Unique Reflections (All)
1
Diffraction
Diffraction experiment
Crystal ID Scattering Type Data Collection Temprature Detector Detector Type Details Collection Date Monochromator Protocol
1 100 K
Radiation Source
Source Type Wavelength List Synchrotron Site Beamline
ROTATING ANODE RIGAKU FR-D 1.5418 ? ?
Software
Software Name Purpose Version
3DSCALE data processing .
EPMR phasing 2.5
DM phasing 5.0
REFMAC refinement refmac_5.2.0005
PDB_EXTRACT data extraction 1.401
LSCALE data scaling .
ARP/wARP model building .
MolProbity model building .
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