4EGM
The X-ray crystal structure of CYP199A4 in complex with 4-ethylbenzoic acid
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | ROTATING ANODE |
Source details | RIGAKU MICROMAX-007 |
Temperature [K] | 100 |
Detector technology | IMAGE PLATE |
Detector | RIGAKU RAXIS HTC |
Wavelength(s) | 1.5418 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 106.864, 143.279, 172.513 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 41.570 - 2.910 |
R-factor | 0.185 |
Rwork | 0.182 |
R-free | 0.24919 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4dnz |
RMSD bond length | 0.017 |
RMSD bond angle | 1.719 |
Data reduction software | HKL-2000 |
Data scaling software | HKL-2000 |
Phasing software | PHASER |
Refinement software | REFMAC (5.5.0109) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 50.000 | 2.950 |
High resolution limit [Å] | 2.900 | 2.900 |
Rmerge | 0.141 | 0.566 |
Number of reflections | 58646 | |
<I/σ(I)> | 15 | 3.58 |
Completeness [%] | 99.7 | 99.6 |
Redundancy | 2.3 | 2.2 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 5.5 | 293 | 0.1M Bis-tris, 1.45M (NH4)2SO4, 0.1M NaCl, 0.5M Sodium fluoride, pH 5.5, VAPOR DIFFUSION, HANGING DROP, temperature 293K |