4ZX2
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] | 200 |
Detector technology | CCD |
Collection date | 2014-03-05 |
Detector | ADSC QUANTUM 315 |
Wavelength(s) | 0.97918 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 40.600, 90.831, 94.827 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 40.960 - 1.230 |
R-factor | 0.16339 |
Rwork | 0.163 |
R-free | 0.17500 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1s95 |
RMSD bond length | 0.006 |
RMSD bond angle | 1.253 |
Data reduction software | XDS |
Data scaling software | SCALA |
Phasing software | PHENIX |
Refinement software | REFMAC (5.6.0117) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 94.830 | 1.250 |
High resolution limit [Å] | 1.190 | 1.190 |
Rmerge | 0.060 | 0.594 |
Number of reflections | 107757 | |
<I/σ(I)> | 18.3 | 1.9 |
Completeness [%] | 94.8 | 72.9 |
Redundancy | 4.6 | 3.3 |
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 |