5G2T
BT1596 in complex with its substrate 4,5 unsaturated uronic acid alpha 1,4 D-Glucosamine-2-N, 6-O-disulfate
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 | 2014-07-10 |
| Detector | DECTRIS PILATUS 6M |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 69.207, 114.526, 127.293 |
| Unit cell angles | 90.00, 100.04, 90.00 |
Refinement procedure
| Resolution | 125.340 - 1.900 |
| R-factor | 0.16216 |
| Rwork | 0.160 |
| R-free | 0.19806 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3b5q |
| RMSD bond length | 0.012 |
| RMSD bond angle | 1.524 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0135) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 46.400 | 1.930 |
| High resolution limit [Å] | 1.900 | 1.900 |
| Rmerge | 0.100 | 0.740 |
| Number of reflections | 153578 | |
| <I/σ(I)> | 9 | 2.6 |
| Completeness [%] | 99.6 | 76.1 |
| Redundancy | 3.8 | 3.9 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | 14-20 % PEG 3350 0.2 M KCL |
