4EGN
The X-ray crystal structure of CYP199A4 in complex with veratric acid
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 | 106.534, 143.444, 172.820 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 30.440 - 2.000 |
| R-factor | 0.17257 |
| Rwork | 0.171 |
| R-free | 0.20747 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4dnz |
| RMSD bond length | 0.028 |
| RMSD bond angle | 2.094 |
| 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 | 2.070 |
| High resolution limit [Å] | 2.000 | 2.000 |
| Rmerge | 0.100 | 0.595 |
| Number of reflections | 176183 | |
| <I/σ(I)> | 16.6 | 3.05 |
| Completeness [%] | 98.5 | 98.5 |
| Redundancy | 6 | 5.7 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 5.5 | 293 | 0.1M Bis-tris, 1.45M (NH4)2SO4, 0.1M NaCl, 30%(w/v) 1,5-Diaminopentane dihydrochloride, pH 5.5, VAPOR DIFFUSION, HANGING DROP, temperature 293K |
