4EGP
The X-ray crystal structure of CYP199A4 in complex with 2-naphthoic 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 | C 2 2 21 |
| Unit cell lengths | 143.545, 172.210, 106.258 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 48.940 - 3.000 |
| R-factor | 0.23247 |
| Rwork | 0.230 |
| R-free | 0.28734 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4dnz |
| RMSD bond length | 0.014 |
| RMSD bond angle | 1.798 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | CCP4 |
| Refinement software | REFMAC (5.5.0109) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 3.110 |
| High resolution limit [Å] | 3.000 | 3.000 |
| Rmerge | 0.138 | 0.749 |
| Number of reflections | 26716 | |
| <I/σ(I)> | 15.5 | 2.55 |
| Completeness [%] | 99.9 | 100 |
| Redundancy | 5.3 | 5.3 |
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, 0.1M CoCl2, pH 5.5, VAPOR DIFFUSION, HANGING DROP, temperature 293K |
