8FIC
Crystal Structure of Erwinia tracheiphila CYP114 in complex with ent-kaurenoic acid (Crystal Form 1)
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 23-ID-D |
| Synchrotron site | APS |
| Beamline | 23-ID-D |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2018-06-10 |
| Detector | DECTRIS PILATUS3 6M |
| Wavelength(s) | 1.03320 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 58.820, 70.460, 110.040 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 59.340 - 1.700 |
| R-factor | 0.1609 |
| Rwork | 0.160 |
| R-free | 0.18920 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 7RLP |
| RMSD bond length | 0.004 |
| RMSD bond angle | 0.792 |
| Data reduction software | MOSFLM |
| Data scaling software | Aimless (0.7.1) |
| Phasing software | PHASER (2.8.1) |
| Refinement software | PHENIX (1.17) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 70.460 | 70.460 | 1.730 |
| High resolution limit [Å] | 1.700 | 8.980 | 1.700 |
| Rmerge | 0.131 | 0.101 | 1.080 |
| Rmeas | 0.141 | 0.107 | 1.151 |
| Rpim | 0.048 | 0.036 | 0.391 |
| Total number of observations | 399178 | 3216 | 21974 |
| Number of reflections | 51325 | 420 | 2706 |
| <I/σ(I)> | 7.5 | 16.8 | 1.9 |
| Completeness [%] | 99.9 | 99.8 | 99.9 |
| Redundancy | 7.8 | 7.7 | 8.1 |
| CC(1/2) | 0.994 | 0.993 | 0.393 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION | 5.6 | 291 | 16% PEG3350, 0.1M MES/Tris pH5.6, 0.2M Magnesium chloride hexahydrate |
