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 |
