X-RAY DIFFRACTION

Crystallization Details
Method pH Temprature Details
X-RAY DIFFRACTION ? 278 Protein concentration: 9.00 mg/ml Ligand concentration: 2 mM Complex formation: The crystals have been grown in presence of the compound CHD-062411-2. Drop set up: 1:1 (0.1 microL reservoir : 0.1 microL protein solution).
Unit Cell:
a: 46.890 Å b: 62.440 Å c: 105.050 Å α: 90.00° β: 90.00° γ: 90.00°
Symmetry:
Space Group: P 21 21 21
Crystal Properties:
Matthew's Coefficient: 2.23 Solvent Content: 44.79
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 2.59 53.67 7902 430 82.32 0.19594 0.26457 44.716
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
2.588 53.67 82.4 0.282 0.282 6.9 7.9 ? 8332 ? ? ?
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 2.588 2.757 24.4 ? 1.766 1.2 8.0 ?
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 CLSI BEAMLINE 08ID-1 0.9796 CLSI 08ID-1
Software
Software Name Purpose Version
XDS data reduction (VERSION Jan 26
Aimless data scaling .
STARANISO data scaling .
REFMAC refinement 5.8.0049
PHASER phasing .
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