X-RAY DIFFRACTION

Crystallization Details
Method pH Temprature Details
X-RAY DIFFRACTION 7.0 293 0.1M potassium thiocyanate, 30% PEG 2000, pH 7.0, VAPOR DIFFUSION, HANGING DROP, temperature 293K
Unit Cell:
a: 39.774 Å b: 46.155 Å c: 58.030 Å α: 90.00° β: 90.00° γ: 90.00°
Symmetry:
Space Group: P 21 21 21
Crystal Properties:
Matthew's Coefficient: 1.96 Solvent Content: 37.32
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 1.05 36.13 47740 2562 99.48 0.12145 0.14528 6.428
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
1.05 58.0 99.5 0.056 ? 24.5 10.5 50521 50521 0 0 5.9
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 1.05 1.11 99.0 ? ? 9.1 8.7 7235
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 ESRF BEAMLINE ID14-4 0.9795 ESRF ID14-4
Software
Software Name Purpose Version
ADSC data collection Quantum
MOLREP phasing .
REFMAC refinement 5.2.0019
MOSFLM data reduction .
SCALA data scaling .
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