7E30
Crystal structure of a novel alpha/beta hydrolase in apo form in complex with citrate
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 | 2020-10-20 |
Detector | DECTRIS PILATUS3 S 6M |
Wavelength(s) | 1.0 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 55.974, 97.086, 99.112 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 24.550 - 1.560 |
R-factor | 0.1504 |
Rwork | 0.149 |
R-free | 0.17120 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 5zrq |
Data reduction software | HKL-2000 |
Data scaling software | HKL-2000 |
Phasing software | PHASER |
Refinement software | PHENIX (1.18.2) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 25.000 | 25.000 | 1.620 |
High resolution limit [Å] | 1.560 | 3.360 | 1.560 |
Rmerge | 0.076 | 0.064 | 0.400 |
Rmeas | 0.084 | 0.071 | 0.484 |
Rpim | 0.036 | 0.029 | 0.266 |
Total number of observations | 384676 | ||
Number of reflections | 77551 | 8134 | 7586 |
<I/σ(I)> | 17.1 | ||
Completeness [%] | 99.9 | 99.8 | 99.6 |
Redundancy | 5 | 5.5 | 3.2 |
CC(1/2) | 0.995 | 0.838 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 8 | 295 | MPD, PEG 1500, NaAc |