6YEO
Crystal structure of AmpC from E. coli with cyclic boronate 2
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | DIAMOND BEAMLINE I24 |
Synchrotron site | Diamond |
Beamline | I24 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2018-01-19 |
Detector | DECTRIS PILATUS3 6M |
Wavelength(s) | 0.9686 |
Spacegroup name | P 2 2 21 |
Unit cell lengths | 100.683, 179.590, 99.658 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 100.683 - 2.037 |
R-factor | 0.173 |
Rwork | 0.172 |
R-free | 0.20270 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 2bls |
Data reduction software | XDS |
Data scaling software | Aimless (0.5.32) |
Phasing software | PHASER |
Refinement software | PHENIX (1.15.2_3472) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 100.683 | 100.670 | 2.080 |
High resolution limit [Å] | 2.030 | 9.080 | 2.030 |
Rmerge | 0.353 | 0.075 | 4.176 |
Rmeas | 0.368 | 0.079 | 4.343 |
Rpim | 0.101 | 0.023 | 1.185 |
Total number of observations | 17240 | 113114 | |
Number of reflections | 117532 | 1492 | 8628 |
<I/σ(I)> | 8.7 | 18.2 | 2.8 |
Completeness [%] | 100.0 | 100 | 100 |
Redundancy | 13 | 11.6 | 13.1 |
CC(1/2) | 0.995 | 0.998 | 0.653 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 7.5 | 298 | 16 mg/mL AmpC, 20 mM cyclic boronate inhibitor, 0.15 M HEPES pH 7.5, 65 % MDP |