7VR2
Crystal structure of (-)-pulegone reductase PR1292 from Nepeta tenuifolia
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SSRF BEAMLINE BL19U1 |
Synchrotron site | SSRF |
Beamline | BL19U1 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2021-01-04 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.9792 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 65.609, 70.863, 81.191 |
Unit cell angles | 90.00, 100.56, 90.00 |
Refinement procedure
Resolution | 19.954 - 2.400 |
R-factor | 0.2089 |
Rwork | 0.206 |
R-free | 0.25620 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 7eql |
Data reduction software | HKL-2000 |
Data scaling software | Aimless (0.7.4) |
Phasing software | PHENIX |
Refinement software | PHENIX (1.14_3260) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 19.954 | 19.950 | 2.050 |
High resolution limit [Å] | 2.000 | 8.940 | 2.000 |
Rmerge | 0.084 | 0.036 | 1.274 |
Rmeas | 0.091 | 0.040 | 1.389 |
Rpim | 0.035 | 0.015 | 0.545 |
Total number of observations | 3417 | 22632 | |
Number of reflections | 55375 | 528 | 3587 |
<I/σ(I)> | 11.4 | 34.3 | 1.5 |
Completeness [%] | 99.1 | 89.7 | 98.1 |
Redundancy | 6.8 | 6.5 | 6.3 |
CC(1/2) | 0.999 | 0.999 | 0.798 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 293 | 0.2 M ammonium sulfate, 0.1 M Bis-Tris (pH 6.5), 25 % W/V PEG 3350 |