3U7T
Room temperature ultra-high resolution time-of-flight neutron and X-ray diffraction studies of H/D exchanged crambin
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU ULTRAX 18 |
| Temperature [K] | 298 |
| Detector technology | IMAGE PLATE |
| Collection date | 2010-11-07 |
| Detector | RIGAKU RAPID |
| Wavelength(s) | 0.71073 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 22.795, 18.826, 41.042 |
| Unit cell angles | 90.00, 90.89, 90.00 |
Refinement procedure
| Resolution | 9.898 - 0.850 |
| R-factor | 0.1202 |
| Rwork | 0.119 |
| R-free | 0.13600 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1crn |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.380 |
| Data reduction software | d*TREK |
| Data scaling software | d*TREK |
| Phasing software | PHENIX |
| Refinement software | PHENIX ((phenix.refine: 1.7_650)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 30.000 | 0.880 |
| High resolution limit [Å] | 0.850 | 0.850 |
| Rmerge | 0.342 | |
| Number of reflections | 30963 | |
| <I/σ(I)> | 8.2 | 1.9 |
| Completeness [%] | 99.8 | 99.9 |
| Redundancy | 3.41 | 3.21 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7 | 298 | Vapor diffusion of protein in 80 % EtOH solution against a 55 % EtOH solution, pH 7.0, VAPOR DIFFUSION, SITTING DROP, temperature 298K |
