5ILE
H64A sperm whale myoglobin with a Fe-tolyl moiety
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU MICROMAX-007 HF |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2014-02-20 |
| Detector | DECTRIS PILATUS 200K |
| Wavelength(s) | 1.54178 |
| Spacegroup name | P 6 |
| Unit cell lengths | 90.794, 90.794, 45.317 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 39.260 - 1.770 |
| R-factor | 0.1539 |
| Rwork | 0.153 |
| R-free | 0.17900 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2mbw |
| RMSD bond length | 0.025 |
| RMSD bond angle | 2.196 |
| Data reduction software | HKL-3000 |
| Data scaling software | Aimless |
| Phasing software | HKL-3000 |
| Refinement software | REFMAC (5.8.0131) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 50.000 | 50.000 | 1.800 |
| High resolution limit [Å] | 1.770 | 4.800 | 1.770 |
| Rmerge | 0.070 | 0.031 | 0.479 |
| Rmeas | 0.074 | ||
| Rpim | 0.025 | ||
| Total number of observations | 180821 | ||
| Number of reflections | 20927 | ||
| <I/σ(I)> | 10.1 | ||
| Completeness [%] | 99.9 | 99.7 | 98.9 |
| Redundancy | 8.6 | 8.4 | 5.1 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | BATCH MODE | 9 | 298 | 100mM Tris-HCl pH 9.0, 1mM EDTA, 2.3M Ammonium sulfate |
