7W97
Crystal Structure of the CYP102A1 (P450BM3) Heme Domain with N-Hexadecanoyl-L-Homoserine
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SPRING-8 BEAMLINE BL41XU |
| Synchrotron site | SPring-8 |
| Beamline | BL41XU |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2020-02-04 |
| Detector | DECTRIS EIGER X 16M |
| Wavelength(s) | 1.000000 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 58.677, 145.510, 62.934 |
| Unit cell angles | 90.00, 97.27, 90.00 |
Refinement procedure
| Resolution | 45.590 - 1.400 |
| R-factor | 0.1589 |
| Rwork | 0.158 |
| R-free | 0.17670 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1zo9 |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.597 |
| Data reduction software | XDS |
| Data scaling software | Aimless (0.7.7) |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.8.0267) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 48.500 | 48.500 | 1.420 |
| High resolution limit [Å] | 1.400 | 7.670 | 1.400 |
| Rmerge | 0.060 | 0.019 | 1.224 |
| Rmeas | 0.065 | 0.021 | 1.317 |
| Rpim | 0.024 | 0.007 | 0.483 |
| Total number of observations | 1538527 | 9677 | 74475 |
| Number of reflections | 204864 | 1292 | 10074 |
| <I/σ(I)> | 19.6 | 72.8 | 1.6 |
| Completeness [%] | 100.0 | 99.5 | 100 |
| Redundancy | 7.5 | 7.5 | 7.4 |
| CC(1/2) | 1.000 | 1.000 | 0.561 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | BATCH MODE | 293 | 9%(w/v) PEG8000, 59 mM Magnesium Chloride, 74 mM Tris-HCl, 128 uM N-Hexadecanoyl-L-Homoserine, 1.3%(v/v) Methanol |
