7CON
Structure of the CYP102A1 Haem Domain with N-{2-[4-(Trifluoromethoxy)phenoxy]}acetoyl-L-Phenylalanine in complex with n-Propylamine
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SPRING-8 BEAMLINE BL26B2 |
| Synchrotron site | SPring-8 |
| Beamline | BL26B2 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2019-06-20 |
| Detector | RAYONIX MX225-HS |
| Wavelength(s) | 1.000 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 58.655, 128.189, 148.518 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 46.220 - 1.460 |
| R-factor | 0.1555 |
| Rwork | 0.154 |
| R-free | 0.18750 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3wsp |
| RMSD bond length | 0.007 |
| RMSD bond angle | 1.491 |
| Data reduction software | XDS |
| Data scaling software | Aimless (0.7.4) |
| Phasing software | MOLREP (11.7.02) |
| Refinement software | REFMAC (5.8.0238) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 48.520 | 48.520 | 1.480 |
| High resolution limit [Å] | 1.460 | 8.000 | 1.460 |
| Rmerge | 0.108 | 0.020 | 2.637 |
| Rmeas | 0.112 | 0.021 | 2.732 |
| Rpim | 0.029 | 0.006 | 0.710 |
| Total number of observations | 2858946 | 17681 | 139731 |
| Number of reflections | 194430 | 1357 | 9560 |
| <I/σ(I)> | 15.5 | 71.8 | 1.2 |
| Completeness [%] | 100.0 | 99.5 | 100 |
| Redundancy | 14.7 | 13 | 14.6 |
| CC(1/2) | 1.000 | 1.000 | 0.541 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | BATCH MODE | 293 | PEG 8000, Magnesium Chloride, Tris-HCl, 0.5 % DMSO, 200 uM N-{2-[4-(Trifluoromethoxy)phenoxy]}acetoyl-L-Phenylalanine, 500 uM n-Propylamine |
