5KT1
The crystal structure of 4-methylthiobenzoate-bound CYP199A4
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | AUSTRALIAN SYNCHROTRON BEAMLINE MX2 |
| Synchrotron site | Australian Synchrotron |
| Beamline | MX2 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2016-06-21 |
| Detector | ADSC QUANTUM 315r |
| Wavelength(s) | 0.9537 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 44.069, 51.279, 78.983 |
| Unit cell angles | 90.00, 91.82, 90.00 |
Refinement procedure
| Resolution | 44.047 - 2.015 |
| R-factor | 0.159 |
| Rwork | 0.155 |
| R-free | 0.22340 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | PDB: 4DO1 |
| RMSD bond length | 0.012 |
| RMSD bond angle | 1.377 |
| Data reduction software | MOSFLM |
| Data scaling software | Aimless (0.5.25) |
| Phasing software | PHASER (2.5.7) |
| Refinement software | PHENIX (1.9_1692) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 44.050 | 44.050 | 2.070 |
| High resolution limit [Å] | 2.010 | 9.010 | 2.010 |
| Rmerge | 0.297 | 0.051 | 0.894 |
| Rmeas | 0.320 | ||
| Rpim | 0.119 | ||
| Total number of observations | 167452 | ||
| Number of reflections | 23479 | ||
| <I/σ(I)> | 7.2 | ||
| Completeness [%] | 99.7 | 99.6 | 97.2 |
| Redundancy | 7.1 | 6.7 | 6.7 |
| CC(1/2) | 0.984 | 0.998 | 0.828 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 5.5 | 289.15 | 0.2M Magnesium acetate PEG 3350 - 23% w/v Bis-Tris 0.1M - pH 5.5 |
