4F7V
Crystal structure of E. coli HPPK in complex with bisubstrate analogue inhibitor J1D (HP26)
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 | 2010-07-17 |
Detector | MARMOSAIC 225 mm CCD |
Wavelength(s) | 1.0 |
Spacegroup name | P 21 21 2 |
Unit cell lengths | 53.118, 70.581, 36.261 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 27.569 - 1.730 |
R-factor | 0.1755 |
Rwork | 0.172 |
R-free | 0.22200 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3udv |
RMSD bond length | 0.012 |
RMSD bond angle | 1.379 |
Data reduction software | HKL-2000 |
Data scaling software | SCALEPACK |
Phasing software | PHASER |
Refinement software | PHENIX (1.7.2_869) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 30.000 | 30.000 | 1.730 |
High resolution limit [Å] | 1.670 | 3.600 | 1.670 |
Rmerge | 0.086 | 0.049 | 0.411 |
Number of reflections | 14746 | ||
<I/σ(I)> | 9.1 | 28.6 | 1.85 |
Completeness [%] | 89.0 | 99.6 | 49.1 |
Redundancy | 4.9 | 5.6 | 2.5 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 7.5 | 292 | PEG 3350, NaCl, HEPES, pH 7.5, vapor diffusion, sitting drop, temperature 292K |