4DO1
The crystal structures of 4-methoxybenzoate bound CYP199A4
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SSRF BEAMLINE BL17U |
| Synchrotron site | SSRF |
| Beamline | BL17U |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Detector | MARMOSAIC 225 mm CCD |
| Wavelength(s) | 0.9796 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 107.021, 143.479, 172.768 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 43.670 - 2.000 |
| R-factor | 0.15545 |
| Rwork | 0.154 |
| R-free | 0.18886 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4dnz |
| RMSD bond length | 0.031 |
| RMSD bond angle | 2.091 |
| 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 | 2.030 |
| High resolution limit [Å] | 2.000 | 2.000 |
| Rmerge | 0.098 | 0.319 |
| Number of reflections | 179187 | |
| <I/σ(I)> | 28.5 | 5.23 |
| Completeness [%] | 100.0 | 100 |
| Redundancy | 7.1 | 6.1 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 5.5 | 293 | 0.1M Bis-Tris, 1.45M ammonium sulfate, 0.1M sodium chloride, pH 5.5, VAPOR DIFFUSION, HANGING DROP, temperature 293K |
