8BRR
Crystal structure of a variant of penicillin G acylase from Bacillaceae i. s. sp. FJAT-27231 with reduced surface entropy and additionally engineered crystal contact
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | PETRA III, DESY BEAMLINE P11 |
Synchrotron site | PETRA III, DESY |
Beamline | P11 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2021-09-08 |
Detector | DECTRIS EIGER2 X 16M |
Wavelength(s) | 1.0332 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 61.276, 139.227, 100.638 |
Unit cell angles | 90.00, 91.51, 90.00 |
Refinement procedure
Resolution | 50.300 - 1.950 |
R-factor | 0.1928 |
Rwork | 0.191 |
R-free | 0.23220 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 6nvx |
RMSD bond length | 0.008 |
RMSD bond angle | 0.666 |
Data reduction software | XDS |
Data scaling software | Aimless |
Phasing software | PHASER |
Refinement software | PHENIX (1.20-4459) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 100.600 | 2.060 |
High resolution limit [Å] | 1.950 | 1.950 |
Rmerge | 0.104 | 0.466 |
Rmeas | 0.121 | 0.541 |
Rpim | 0.060 | 0.270 |
Total number of observations | 411100 | 62405 |
Number of reflections | 109804 | 16432 |
<I/σ(I)> | 8 | 3 |
Completeness [%] | 90.2 | |
Redundancy | 3.7 | 3.8 |
CC(1/2) | 0.994 | 0.863 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 7.5 | 293 | 100 mM HEPES pH 7.5 40 mg/ml PEG 8000 Cryo-protection: 10 % (v/v) 2,3-(R,R)-butanediol |