2XPC
Second-generation sulfonamide inhibitors of MurD: Activity optimisation with conformationally rigid analogues of D-glutamic acid
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE ID29 |
| Synchrotron site | ESRF |
| Beamline | ID29 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2010-04-14 |
| Detector | ADSC CCD |
| Spacegroup name | P 41 |
| Unit cell lengths | 65.659, 65.659, 135.642 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 46.430 - 1.490 |
| R-factor | 0.17608 |
| Rwork | 0.174 |
| R-free | 0.19924 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1uag |
| RMSD bond length | 0.013 |
| RMSD bond angle | 1.558 |
| Data reduction software | XDS |
| Data scaling software | XSCALE |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.5.0109) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 46.430 | 1.580 |
| High resolution limit [Å] | 1.490 | 1.490 |
| Rmerge | 0.040 | 0.490 |
| Number of reflections | 91001 | |
| <I/σ(I)> | 29.8 | 3.09 |
| Completeness [%] | 91.2 | 69.6 |
| Redundancy | 6 | 4.2 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | 7.5 | 1.9M (NH4)2SO4,7% PEG 400, 50MM NACL, 100MM HEPES, PH 7.5 |
