6JS8
Structure of the CYP102A1 Haem Domain with N-Dehydroabietoyl-L-Tryptophan
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SPRING-8 BEAMLINE BL26B1 |
| Synchrotron site | SPring-8 |
| Beamline | BL26B1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2018-06-06 |
| Detector | DECTRIS EIGER X 4M |
| Wavelength(s) | 1.00000 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 58.886, 148.789, 63.196 |
| Unit cell angles | 90.00, 98.42, 90.00 |
Refinement procedure
| Resolution | 47.910 - 1.360 |
| R-factor | 0.1331 |
| Rwork | 0.132 |
| R-free | 0.15860 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3wsp |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.522 |
| Data reduction software | XDS |
| Data scaling software | Aimless (0.7.4) |
| Phasing software | MOLREP (11.6.04) |
| Refinement software | REFMAC (5.8.0238) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 47.910 | 47.860 | 1.380 |
| High resolution limit [Å] | 1.360 | 7.450 | 1.360 |
| Rmerge | 0.053 | 0.038 | 1.028 |
| Rmeas | 0.058 | 0.041 | 1.146 |
| Rpim | 0.022 | 0.016 | 0.489 |
| Number of reflections | 229119 | 1425 | 11263 |
| <I/σ(I)> | 16.7 | 40.5 | 1.6 |
| Completeness [%] | 99.8 | 98.6 | 99.1 |
| Redundancy | 6.8 | 6.1 | 5.4 |
| CC(1/2) | 0.999 | 0.999 | 0.526 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 293 | PEG8000, Magnesium Chloride, Tris-HCl, 0.5% DMSO, 125 uM N-Dehydroabietoyl-L-Tryptophan |
