6T35
Crystal structure of AmpC from E.coli with Enmetazobactam (AAI-101)
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | DIAMOND BEAMLINE I03 |
Synchrotron site | Diamond |
Beamline | I03 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2018-08-01 |
Detector | DECTRIS PILATUS 2M |
Wavelength(s) | 0.9763 |
Spacegroup name | P 43 3 2 |
Unit cell lengths | 138.000, 138.000, 138.000 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 43.639 - 1.750 |
R-factor | 0.1676 |
Rwork | 0.167 |
R-free | 0.18440 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1iem |
Data reduction software | XDS |
Data scaling software | Aimless (0.7.1) |
Phasing software | PHASER (2.8.1) |
Refinement software | PHENIX (1.15.2_3472) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 56.340 | 56.340 | 1.800 |
High resolution limit [Å] | 1.750 | 7.830 | 1.750 |
Rmerge | 0.128 | 0.052 | 5.437 |
Rmeas | 0.129 | 0.052 | 5.471 |
Rpim | 0.015 | 0.006 | 0.605 |
Total number of observations | 3549347 | 38891 | 269045 |
Number of reflections | 45784 | 632 | 3313 |
<I/σ(I)> | 28.1 | 97.2 | 1.4 |
Completeness [%] | 100.0 | 99.6 | 100 |
Redundancy | 77.5 | 61.5 | 81.2 |
CC(1/2) | 1.000 | 1.000 | 0.582 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 6 | 298 | 30% w/v PEG6000, 0.01 M ZnCl2, 0.1 M MES pH = 6.0 |