4QS5
CRYSTAL STRUCTURE of 5-CARBOXYVANILLATE DECARBOXYLASE LIGW2 FROM NOVOSPHINGOBIUM AROMATICIVORANS DSM 12444 (TARGET EFI-505250) WITH BOUND MANGANESE AND 3-methoxy-4-hydroxy-5-nitrobenzoic acid, THE D314N MUTANT
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | NSLS BEAMLINE X29A |
Synchrotron site | NSLS |
Beamline | X29A |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2014-04-04 |
Detector | ADSC QUANTUM 315 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 97.159, 60.590, 123.473 |
Unit cell angles | 90.00, 112.84, 90.00 |
Refinement procedure
Resolution | 50.000 - 1.800 |
R-factor | 0.15742 |
Rwork | 0.156 |
R-free | 0.20999 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4inf |
RMSD bond length | 0.011 |
RMSD bond angle | 1.431 |
Data reduction software | HKL-3000 |
Data scaling software | HKL-3000 |
Phasing software | PHASER |
Refinement software | REFMAC (5.8.0071) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 50.000 | 1.830 |
High resolution limit [Å] | 1.800 | 1.800 |
Rmerge | 0.141 | 0.850 |
Number of reflections | 123052 | |
<I/σ(I)> | 8.9 | 1.8 |
Completeness [%] | 99.9 | 99.7 |
Redundancy | 3.7 | 3.6 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | 5.6 | 0.085M SODIUM CITRATE, PH 5.6, 0.17M SODIUM ACETATE, 25% PEG 4000,15% GLYCEROL, VAPOR DIFFUSION, SITTING DROP, TEMPERATURE 294K |