4ZVZ
Co-crystal structures of PP5 in complex with 5-methyl-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylic acid
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 24-ID-E |
Synchrotron site | APS |
Beamline | 24-ID-E |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2014-04-09 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.97918 |
Spacegroup name | P 1 |
Unit cell lengths | 40.858, 80.520, 91.165 |
Unit cell angles | 88.15, 87.33, 86.71 |
Refinement procedure
Resolution | 91.030 - 2.000 |
R-factor | 0.20593 |
Rwork | 0.204 |
R-free | 0.23517 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1s95 |
RMSD bond length | 0.005 |
RMSD bond angle | 1.094 |
Data reduction software | XDS |
Data scaling software | Aimless (0.1.27) |
Phasing software | PHENIX |
Refinement software | REFMAC (5.6.0117) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 91.030 | 91.030 | 2.110 |
High resolution limit [Å] | 2.000 | 6.320 | 2.000 |
Rmerge | 0.086 | 0.040 | 0.505 |
Rpim | 0.074 | 0.037 | 0.421 |
Total number of observations | 183306 | 5783 | 26687 |
Number of reflections | 76635 | ||
<I/σ(I)> | 11.7 | 37.5 | 2.1 |
Completeness [%] | 97.9 | 98.1 | 96.8 |
Redundancy | 2.4 | 2.4 | 2.4 |
CC(1/2) | 0.986 | 0.991 | 0.640 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 8 | 289 | 25% MPD, 6% PEG, 10 mM Tris, pH 8.0 |