4QRO
CRYSTAL STRUCTURE of DIHYDROXYBENZOIC ACID DECARBBOXYLASE BPRO_2061 (TARGET EFI-500288) FROM POLAROMONAS SP. JS666 WITH BOUND MANGANESE AND AN INHIBITOR, 2-NITRORESORCINOL
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 | 2014-04-22 |
Detector | ADSC QUANTUM 315 |
Wavelength(s) | 1.075 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 80.958, 151.058, 143.826 |
Unit cell angles | 90.00, 92.15, 90.00 |
Refinement procedure
Resolution | 50.000 - 1.650 |
R-factor | 0.1902 |
Rwork | 0.189 |
R-free | 0.22344 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3s4t |
RMSD bond length | 0.012 |
RMSD bond angle | 1.476 |
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 | 1.680 |
High resolution limit [Å] | 1.650 | 1.650 |
Rmerge | 0.098 | 0.670 |
Number of reflections | 412849 | |
<I/σ(I)> | 12.4 | 1.5 |
Completeness [%] | 99.8 | 99.8 |
Redundancy | 3.9 | 3.6 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | 4.6 | 0.1M SODIUM ACETATE, PH 4.6, 1M AMMONIUM CITRATE DIBASIC, 5MM MANGANESE CHLORIDE, VAPOR DIFFUSION, SITTING DROP, TEMPERATURE 294K |