2WCA
BtGH84 in complex with n-butyl pugnac
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE ID23-1 |
| Synchrotron site | ESRF |
| Beamline | ID23-1 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2007-12-07 |
| Detector | ADSC CCD |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 186.880, 52.540, 82.100 |
| Unit cell angles | 90.00, 98.34, 90.00 |
Refinement procedure
| Resolution | 46.230 - 2.300 |
| R-factor | 0.19717 |
| Rwork | 0.195 |
| R-free | 0.24240 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2cho |
| RMSD bond length | 0.012 |
| RMSD bond angle | 1.370 |
| Data reduction software | MOSFLM |
| Data scaling software | SCALA |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.5.0082) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 57.070 | 2.420 |
| High resolution limit [Å] | 2.300 | 2.300 |
| Rmerge | 0.090 | 0.530 |
| Number of reflections | 35434 | |
| <I/σ(I)> | 13.2 | 2.6 |
| Completeness [%] | 100.0 | 100 |
| Redundancy | 4 | 4.1 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | 15% PEG 3350, 0.5M NH4AC, 0.1M MES PH6.0, 10% GLYCEROL |
