7D0T
Structure of the CYP102A1 Haem Domain with N-Carboxybenzyl-L-Prolyl-L-Phenylalanine in complex with (S)-1-Indanylamine
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 | 2019-10-17 |
| Detector | RAYONIX MX225-HS |
| Wavelength(s) | 1.0000 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 58.575, 128.074, 147.889 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 48.450 - 1.740 |
| R-factor | 0.2004 |
| Rwork | 0.199 |
| R-free | 0.22590 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 5xa3 |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.628 |
| Data reduction software | XDS |
| Data scaling software | Aimless (0.7.4) |
| Phasing software | MOLREP (11.7.02) |
| Refinement software | REFMAC (5.8.0266) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 49.300 | 49.300 | 1.770 |
| High resolution limit [Å] | 1.740 | 9.530 | 1.740 |
| Rmerge | 0.206 | 0.029 | 2.904 |
| Rmeas | 0.213 | 0.030 | 3.005 |
| Rpim | 0.055 | 0.008 | 0.768 |
| Total number of observations | 1701348 | ||
| Number of reflections | 114259 | 819 | 5524 |
| <I/σ(I)> | 11.3 | 46.9 | 1.1 |
| Completeness [%] | 99.5 | 99.2 | 98.5 |
| Redundancy | 14.9 | 12.8 | 15 |
| CC(1/2) | 0.999 | 1.000 | 0.516 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | BATCH MODE | 293 | PEG 8000, Magnesium Chloride, Tris-HCl, 0.5 % DMSO, 200 uM N-Carboxybenzyl-L-Prolyl-L-Phenylalanine, 1 mM (S)-1-Indanylamine |
