X-RAY DIFFRACTION

Crystallization Details
Method pH Temprature Details
X-RAY DIFFRACTION 7.0 293 40% PEG 4000, 5% isopropyl alcohol, 0.1M HEPES-NaOH, 10% glycerol, pH 7.0, VAPOR DIFFUSION, HANGING DROP, temperature 293K
Unit Cell:
a: 41.455 Å b: 44.014 Å c: 74.930 Å α: 90.00° β: 92.89° γ: 90.00°
Symmetry:
Space Group: P 1 21 1
Crystal Properties:
Matthew's Coefficient: 2.12 Solvent Content: 42.10
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 1.60 41.40 32289 1750 5 ? 0.206 15.0
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
1.60 50 99.4 0.071 ? 18.7 2.8 ? 35392 ? 0.0 13.466
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 1.60 1.66 99.7 ? ? 7.2 3.6 3505
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 SPRING-8 BEAMLINE BL45XU 1.0 SPring-8 BL45XU
Software
Software Name Purpose Version
HKL-2000 data collection .
ARP/wARP model building .
CNS refinement 1.1
HKL-2000 data reduction .
SCALEPACK data scaling .
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