X-RAY DIFFRACTION

Crystallization Details
Method pH Temprature Details
X-RAY DIFFRACTION 6.25 290 JCSG+ H3 optimization screen, condition H3: 22.75% PEG 3350, 100mM BisTris pH 6.25: ButhA.18065.a.B1 at 26.5mg/ml: over night soak with 5mM CuSO4: cryo: 20% EG and 5mM CuSO4: tray 249901h3, puck dgx5-1.
Unit Cell:
a: 51.550 Å b: 61.070 Å c: 104.470 Å α: 90.000° β: 90.290° γ: 90.000°
Symmetry:
Space Group: P 1 21 1
Crystal Properties:
Matthew's Coefficient: 2.07 Solvent Content: 40.6
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 1.7500 26 65407 3334 99.6700 0.1493 0.1805 24.0287
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
1.750 26.361 99.700 0.051 ? 20.970 5.411 ? 65444 ? -3.000 18.210
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 1.750 1.800 96.700 ? ? 3.950 3.955 4675
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 APS BEAMLINE 21-ID-G 0.97856 APS 21-ID-G
Software
Software Name Purpose Version
PHENIX refinement (dev_2650: ???)
XDS data reduction .
XSCALE data scaling .
PHASER phasing .
Coot model building .
PDB_EXTRACT data extraction .
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