6K58
Structure of the CYP102A1 Haem Domain with N-Enanthyl-L-Prolyl-L-Phenylalanine
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 | 2019-05-11 |
| Detector | DECTRIS EIGER X 16M |
| Wavelength(s) | 0.99999 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 59.055, 126.769, 149.000 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 48.320 - 1.410 |
| R-factor | 0.1463 |
| Rwork | 0.145 |
| R-free | 0.17760 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 5xa3 |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.629 |
| Data reduction software | XDS |
| Data scaling software | Aimless (0.7.4) |
| Phasing software | MOLREP (11.7.01) |
| Refinement software | REFMAC (5.8.0238) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 48.320 | 48.280 | 1.430 |
| High resolution limit [Å] | 1.410 | 7.720 | 1.410 |
| Rmerge | 0.065 | 0.026 | 2.227 |
| Rmeas | 0.067 | 0.027 | 2.337 |
| Rpim | 0.018 | 0.008 | 0.702 |
| Number of reflections | 215305 | 1501 | 10528 |
| <I/σ(I)> | 17.1 | 72.6 | 1 |
| Completeness [%] | 100.0 | 99.6 | 99.9 |
| Redundancy | 13.4 | 12.1 | 10.8 |
| CC(1/2) | 1.000 | 1.000 | 0.687 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | BATCH MODE | 277 | PEG 8000, Magnesium Chloride, Tris-HCl, 0.5% DMSO, 200 uM N-Enanthyl-L-Prolyl-L-Phenylalanine |
