7KDR
Crystal structure of Escherichia coli HPPK in complex with bisubstrate inhibitor HP-75
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 22-ID |
Synchrotron site | APS |
Beamline | 22-ID |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2020-02-20 |
Detector | DECTRIS EIGER X 16M |
Wavelength(s) | 1.000 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 61.446, 42.797, 56.283 |
Unit cell angles | 90.00, 101.54, 90.00 |
Refinement procedure
Resolution | 28.971 - 1.488 |
R-factor | 0.1641 |
Rwork | 0.162 |
R-free | 0.20060 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 7kdo |
Data reduction software | DENZO |
Data scaling software | SCALEPACK |
Phasing software | PHENIX |
Refinement software | PHENIX (1.16) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 30.000 | 30.000 | 1.530 |
High resolution limit [Å] | 1.480 | 3.190 | 1.480 |
Rmerge | 0.123 | 0.095 | 0.325 |
Rmeas | 0.134 | 0.104 | 0.385 |
Rpim | 0.053 | 0.041 | 0.201 |
Total number of observations | 122333 | ||
Number of reflections | 22571 | 2409 | 1503 |
<I/σ(I)> | 12.4 | ||
Completeness [%] | 94.6 | 97.9 | 64.3 |
Redundancy | 5.4 | 6.3 | 2.6 |
CC(1/2) | 0.986 | 0.875 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 8 | 292 | PEG-8000 |