6JLV
Near-Atomic Resolution Structure of the CYP102A1 Haem Domain with N-Abietoyl-L-Tryptophan
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 | 2018-11-02 |
Detector | DECTRIS EIGER X 16M |
Wavelength(s) | 0.8000 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 58.964, 148.732, 63.910 |
Unit cell angles | 90.00, 98.38, 90.00 |
Refinement procedure
Resolution | 48.220 - 1.220 |
R-factor | 0.135 |
Rwork | 0.134 |
R-free | 0.15600 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3wsp |
RMSD bond length | 0.008 |
RMSD bond angle | 1.513 |
Data reduction software | XDS |
Data scaling software | Aimless (0.6.3) |
Phasing software | MOLREP (11.6.02) |
Refinement software | REFMAC (5.8.0238) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 48.220 | 1.240 |
High resolution limit [Å] | 1.220 | 1.220 |
Rmerge | 0.059 | 1.844 |
Number of reflections | 321634 | |
<I/σ(I)> | 13.1 | 1 |
Completeness [%] | 99.9 | 100 |
Redundancy | 6.9 | 6.9 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | BATCH MODE | 293 | PEG8000, Magnesium Chloride, Tris-HCl, 0.5% DMSO, 125 uM N-Abietoyl-L-Tryptophan |