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 |