6P2T
BshB from Bacillus subtilis complexed with citrate
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 21-ID-D |
Synchrotron site | APS |
Beamline | 21-ID-D |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2014-12-13 |
Detector | MARMOSAIC 300 mm CCD |
Wavelength(s) | 1.0782 |
Spacegroup name | H 3 2 |
Unit cell lengths | 98.538, 98.538, 184.877 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 77.480 - 1.853 |
R-factor | 0.1732 |
Rwork | 0.172 |
R-free | 0.20490 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 2ixd |
RMSD bond length | 0.007 |
RMSD bond angle | 1.344 |
Data reduction software | MOSFLM |
Data scaling software | Aimless |
Phasing software | PHASER |
Refinement software | REFMAC (5.8.0232) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 77.490 | 62.703 | 1.950 |
High resolution limit [Å] | 1.853 | 5.860 | 1.853 |
Rmerge | 0.047 | 1.485 | |
Rmeas | 0.109 | 0.050 | 1.538 |
Rpim | 0.029 | 0.014 | 0.399 |
Total number of observations | 12284 | 63284 | |
Number of reflections | 29650 | 1022 | 4277 |
<I/σ(I)> | 16.8 | 41.9 | 2.8 |
Completeness [%] | 100.0 | 99.8 | 100 |
Redundancy | 14.4 | 12 | 14.8 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 298 | 10% PEG 3350, 100 mM sodium citrate tribasic, 10 mM HEPES, 25 mM NaCl, pH 8.3 |