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 |
