4D4B
The catalytic domain, BcGH76, of Bacillus circulans Aman6 in complex with MSMSMe
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I04-1 |
| Synchrotron site | Diamond |
| Beamline | I04-1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2014-04-24 |
| Detector | DECTRIS PILATUS 6M |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 83.550, 85.226, 102.003 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 65.400 - 1.300 |
| R-factor | 0.12247 |
| Rwork | 0.121 |
| R-free | 0.15161 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | PREVIOUSLY SOLVED NATIVE APO STRUCTURE |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.386 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | REFMAC |
| Refinement software | REFMAC (5.8.0073) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 43.800 | 1.320 |
| High resolution limit [Å] | 1.300 | 1.300 |
| Rmerge | 0.060 | 1.220 |
| Number of reflections | 178799 | |
| <I/σ(I)> | 21.5 | 2.3 |
| Completeness [%] | 100.0 | 99.9 |
| Redundancy | 12.8 | 10.4 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | 6.5 | 0.1 M AMMONIUM NITRATE, PH 6.5, 20% PEG 3350 |
