X-RAY DIFFRACTION

Crystallization Details
Method pH Temprature Details
X-RAY DIFFRACTION ? 289 0.1 M MES monohydrate, pH 6.0, 40 % 2-methyl-2,4-pentanediol
Unit Cell:
a: 45.571 Å b: 98.537 Å c: 84.866 Å α: 90.00° β: 93.99° γ: 90.00°
Symmetry:
Space Group: P 1 21 1
Crystal Properties:
Matthew's Coefficient: 2.13 Solvent Content: 42.26
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 FREE R-VALUE 1.50 42.33 117799 5925 98.72 0.1669 0.1951 ?
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
1.50 45.46 98.8 0.049 ? 14.2 1.0 ? 117840 ? ? ?
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 1.50 1.53 ? ? ? 3.7 1.0 ?
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 SSRF BEAMLINE BL18U1 0.9793 SSRF BL18U1
Software
Software Name Purpose Version
PHENIX refinement (1.19.2_4158: ???)
Aimless data scaling CCP4Interface 7.0.073
HKL-3000 data reduction .
MOLREP phasing CCP4Interface 7.0.073
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