7KDO
Crystal structure of Escherichia coli HPPK in complex with bisubstrate inhibitor HP-73
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 22-BM |
Synchrotron site | APS |
Beamline | 22-BM |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2015-03-27 |
Detector | RAYONIX MX300-HS |
Wavelength(s) | 1.000 |
Spacegroup name | P 21 21 2 |
Unit cell lengths | 53.010, 70.091, 36.271 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 29.930 - 1.600 |
R-factor | 0.1865 |
Rwork | 0.184 |
R-free | 0.22440 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | 3udv |
RMSD bond length | 0.009 |
RMSD bond angle | 1.033 |
Data reduction software | DENZO |
Data scaling software | SCALEPACK |
Phasing software | PHENIX (1.7.3) |
Refinement software | PHENIX (1.16) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 30.000 | 30.000 | 1.660 |
High resolution limit [Å] | 1.600 | 3.450 | 1.600 |
Rmerge | 0.067 | 0.031 | 0.581 |
Rmeas | 0.074 | 0.034 | 0.682 |
Rpim | 0.030 | 0.013 | 0.349 |
Total number of observations | 88152 | ||
Number of reflections | 17716 | 2004 | 1399 |
<I/σ(I)> | 9.6 | ||
Completeness [%] | 95.7 | 99.8 | 77.1 |
Redundancy | 5 | 6.4 | 3.1 |
CC(1/2) | 0.999 | 0.413 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 7 | 292 | PEG 2000 |