4AE1
Crystal structure of diphtheria toxin mutant CRM197 in complex with nicotinamide
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ALS BEAMLINE 5.0.3 |
| Synchrotron site | ALS |
| Beamline | 5.0.3 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2010-07-07 |
| Detector | ADSC CCD |
| Spacegroup name | P 1 |
| Unit cell lengths | 65.650, 69.260, 69.680 |
| Unit cell angles | 98.36, 99.57, 97.76 |
Refinement procedure
| Resolution | 52.561 - 2.078 |
| R-factor | 0.198 |
| Rwork | 0.196 |
| R-free | 0.24390 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1sgk |
| RMSD bond length | 0.007 |
| RMSD bond angle | 1.059 |
| Data reduction software | MOSFLM |
| Data scaling software | SCALA |
| Phasing software | PHASER |
| Refinement software | PHENIX ((PHENIX.REFINE)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 52.500 | 2.190 |
| High resolution limit [Å] | 2.080 | 2.080 |
| Rmerge | 0.050 | 0.510 |
| Number of reflections | 64344 | |
| <I/σ(I)> | 8.8 | 1.4 |
| Completeness [%] | 90.3 | 84.8 |
| Redundancy | 1.9 | 1.8 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | 9 | 1.9 M AMMONIUM SULFATE, 100 MM BICINE [PH 9.0] |
