X-RAY DIFFRACTION

Crystallization Details
Method pH Temprature Details
X-RAY DIFFRACTION 6.5 291 protein solution: BLVRB at 18 mg/mL in 50 mM Bis-Tris, pH 6.5, 50 mM NaCl, 1 mM DTT, 1 mM NADP+ well solution: 0.1 M MES monohydrate pH 6.5, 10-12% (w/v) PEG 20,000, and 25% (v/v) MPD. Crystallization droplets comprised 0.5 uL protein solution was mixed with 0.5 uL of well solution. BLVRB/NADP+ crystals were soaked for approximately 1 hour in a drop containing 2.5-5 mM BCT2066 (dissolved in 100% DMSO) and vitrified with 30% (v/v) glycerol as cryoprotectant.
Unit Cell:
a: 75.595 Å b: 42.117 Å c: 66.306 Å α: 90.000° β: 107.500° γ: 90.000°
Symmetry:
Space Group: C 1 2 1
Crystal Properties:
Matthew's Coefficient: 2.23 Solvent Content: 44.89
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 1.74 31.62 20437 1047 98.66 0.1746 0.2073 23.83
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
1.738 31.62 98.8 0.118 ? 7.1 3.9 ? 20461 ? ? 20.58
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 1.738 1.768 ? ? ? 1.1 ? ?
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 NSLS-II BEAMLINE 17-ID-1 0.920105 NSLS-II 17-ID-1
Software
Software Name Purpose Version
PHENIX refinement 1.20.1_4487
autoPROC data reduction .
autoPROC data scaling .
PHASER phasing .
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