2NNI
CYP2C8dH complexed with montelukast
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU |
| Temperature [K] | 100 |
| Detector technology | IMAGE PLATE |
| Detector | RIGAKU RAXIS IV |
| Wavelength(s) | 1.5418 |
| Spacegroup name | I 2 2 2 |
| Unit cell lengths | 74.140, 140.520, 164.540 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 48.700 - 2.800 |
| Rwork | 0.227 |
| R-free | 0.26600 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1pq2 |
| RMSD bond length | 0.007 |
| RMSD bond angle | 1.300 |
| Data reduction software | MOSFLM |
| Data scaling software | SCALA |
| Phasing software | MOLREP |
| Refinement software | CNS |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 48.700 | 2.900 |
| High resolution limit [Å] | 2.800 | 2.800 |
| Number of reflections | 21514 | |
| <I/σ(I)> | 11.9 | 3.7 |
| Completeness [%] | 99.9 | 97.8 |
| Redundancy | 4.6 | 4.4 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7.5 | 294 | PEG 3350, HEPES, LiSO4, MeOH, pH 7.5, VAPOR DIFFUSION, SITTING DROP, temperature 294K |
