7WDG
Crystal structure of the P450 BM3 heme domain mutant F87L in complex with N-imidazolyl-hexanoyl-L-phenylalanine, phenol and hydroxylamine
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SSRF BEAMLINE BL02U1 |
| Synchrotron site | SSRF |
| Beamline | BL02U1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2021-11-28 |
| Detector | DECTRIS EIGER X 16M |
| Wavelength(s) | 0.97914 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 58.951, 148.035, 65.297 |
| Unit cell angles | 90.00, 99.93, 90.00 |
Refinement procedure
| Resolution | 58.070 - 2.070 |
| R-factor | 0.2017 |
| Rwork | 0.201 |
| R-free | 0.22800 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 7egn |
| Data reduction software | XDS |
| Data scaling software | Aimless (0.7.4) |
| Phasing software | PHENIX |
| Refinement software | PHENIX (1.18.2_3874) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 74.020 | 74.020 | 2.180 |
| High resolution limit [Å] | 2.070 | 6.530 | 2.070 |
| Rmerge | 0.081 | 0.038 | 0.588 |
| Rmeas | 0.097 | 0.045 | 0.689 |
| Rpim | 0.052 | 0.024 | 0.359 |
| Total number of observations | 223952 | 7501 | 35383 |
| Number of reflections | 65679 | 2132 | 9800 |
| <I/σ(I)> | 9.4 | 21.4 | 2.5 |
| Completeness [%] | 97.5 | 97.9 | 99.4 |
| Redundancy | 3.4 | 3.5 | 3.6 |
| CC(1/2) | 0.995 | 0.996 | 0.740 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 8.5 | 291 | 0.1 M Tris, 0.38 M MgCl2, 12-18% PEG3350 |
