X-RAY DIFFRACTION

Crystallization Details
Method pH Temprature Details
X-RAY DIFFRACTION 4.6 293 0.2M AMMONIUM SULPHATE, 0.1M SODIUM ACETATE TRIHYDRATE, 30% PEG MONOMETHYL ETHER, pH 4.6, MICROBATCH UNDEROIL, temperature 293K
Unit Cell:
a: 44.100 Å b: 155.390 Å c: 78.350 Å α: 90.00° β: 90.00° γ: 90.00°
Symmetry:
Space Group: C 2 2 21
Crystal Properties:
Matthew's Coefficient: 2.44 Solvent Content: 49.64
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 1.90 42.42 20332 1096 98.66 0.18601 0.22924 22.825
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
1.9 42.42 98.9 0.042 ? 24.1 5.3 ? 21450 0 0 21.5
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 1.90 2.00 97.5 ? ? 8.0 5.2 3041
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
ROTATING ANODE BRUKER AXS MICROSTAR 1.5418 ? ?
Software
Software Name Purpose Version
MAR345dtb data collection .
PHASER phasing .
REFMAC refinement 5.5.0102
MOSFLM data reduction .
SCALA data scaling .
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