7WYG
Crystal structure of P450BSbeta-L78I/Q85H/G290I variant in complex with palmitic acid.
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SSRF BEAMLINE BL19U1 |
| Synchrotron site | SSRF |
| Beamline | BL19U1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2021-12-29 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.9791 |
| Spacegroup name | P 3 2 1 |
| Unit cell lengths | 125.646, 125.646, 145.891 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 50.980 - 2.000 |
| R-factor | 0.1759 |
| Rwork | 0.174 |
| R-free | 0.20840 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1izo |
| Data reduction software | XDS |
| Data scaling software | Aimless (0.7.7) |
| Phasing software | PHASER |
| Refinement software | PHENIX (1.19-4092) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 57.700 | 57.700 | 2.040 |
| High resolution limit [Å] | 2.000 | 10.390 | 2.000 |
| Rmerge | 0.046 | 0.021 | 0.623 |
| Rmeas | 0.050 | 0.022 | 0.740 |
| Rpim | 0.020 | 0.009 | 0.387 |
| Total number of observations | 506270 | 3955 | 15728 |
| Number of reflections | 81571 | 714 | 4730 |
| <I/σ(I)> | 20.9 | 62.9 | 1.8 |
| Completeness [%] | 90.5 | 97.8 | 97.5 |
| Redundancy | 6.2 | 5.5 | 3.3 |
| CC(1/2) | 1.000 | 0.999 | 0.674 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 283 | 0.1 M Sodium citrate tribasic dihydrate pH 5.5, 38 % PEG 200 |
