4V4E
Crystal Structure of Pyrogallol-Phloroglucinol Transhydroxylase from Pelobacter acidigallici complexed with inhibitor 1,2,4,5-tetrahydroxy-benzene
This is a non-PDB format compatible entry.
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ESRF BEAMLINE ID29 |
Synchrotron site | ESRF |
Beamline | ID29 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2002-12-17 |
Detector | ADSC QUANTUM 4 |
Wavelength(s) | 0.9393 |
Spacegroup name | P 1 |
Unit cell lengths | 172.575, 178.437, 179.665 |
Unit cell angles | 63.83, 64.40, 65.04 |
Refinement procedure
Resolution | 24.990 - 2.000 |
R-factor | 0.172 |
Rwork | 0.172 |
R-free | 0.20300 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | 1TI2 |
RMSD bond length | 0.009 |
RMSD bond angle | 2.800 |
Data reduction software | MOSFLM |
Data scaling software | CCP4 ((SCALA)) |
Phasing software | CNS |
Refinement software | CNS (1.1) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 25.000 | 2.110 |
High resolution limit [Å] | 2.000 | 2.000 |
Rmerge | 0.120 | 0.340 |
Number of reflections | 1084767 | |
<I/σ(I)> | 4 | 1.9 |
Completeness [%] | 96.6 | 92 |
Redundancy | 3.2 | 2.7 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 7.5 | 291 | PEG 8000, sodium acetate, potassium phosphate, sodium dithionite, sodium cacodylate, pH 7.5, VAPOR DIFFUSION, SITTING DROP, temperature 291.0K |