3MMX
Bacillus anthracis NadD (baNadD) in complex with compound 1_02_3
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU FR-E SUPERBRIGHT |
| Temperature [K] | 100 |
| Detector technology | IMAGE PLATE |
| Collection date | 2009-08-22 |
| Detector | RIGAKU RAXIS IV++ |
| Wavelength(s) | 1.5418 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 295.151, 46.446, 114.952 |
| Unit cell angles | 90.00, 91.42, 90.00 |
Refinement procedure
| Resolution | 18.934 - 2.552 |
| R-factor | 0.2232 |
| Rwork | 0.221 |
| R-free | 0.26300 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3hfj |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.091 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | MOLREP |
| Refinement software | PHENIX ((phenix.refine: 1.5_2)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 2.590 |
| High resolution limit [Å] | 2.550 | 2.550 |
| Rmerge | 0.075 | |
| Number of reflections | 51460 | |
| <I/σ(I)> | 20.5 | 2.07 |
| Redundancy | 3.7 | 3.7 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION | 7.5 | 298 | 0.2 M potassium citrate, 20% PEG 3350, pH 7.5, VAPOR DIFFUSION, temperature 298K |
