X-RAY DIFFRACTION

Crystallization Details
Method pH Temprature Details
X-RAY DIFFRACTION 4.6 293 1M 1,6 hexanediol, 0.01M cobaltous chloride hexahydrate, 0.1M sodium acetate trihydrate, pH 4.6, micro batch (by TERA), temperature 293K
Unit Cell:
a: 70.309 Å b: 76.642 Å c: 86.571 Å α: 90.00° β: 90.00° γ: 90.00°
Symmetry:
Space Group: P 21 21 21
Crystal Properties:
Matthew's Coefficient: 2.04 Solvent Content: 39.65
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 2.0 50 29018 3220 99.9 0.234 0.292 ?
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
2.0 50 99.9 0.055 ? 24.0 13.8 32360 32320 0 0 23.4
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 2.00 2.07 99.8 ? ? 20.4 9.7 3171
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
SYNCHROTRON APS BEAMLINE 22-BM 0.97901 APS 22-BM
Software
Software Name Purpose Version
HKL-2000 data collection .
MOLREP phasing .
CNS refinement 1.1
HKL-2000 data reduction .
SCALEPACK data scaling .
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