3LGQ
Structure of the Thioalkalivibrio nitratireducens cytochrome c nitrite reductase in complex with sulfite (modified Tyr-303)
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | EMBL/DESY, HAMBURG BEAMLINE X13 |
Synchrotron site | EMBL/DESY, HAMBURG |
Beamline | X13 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2009-11-30 |
Detector | MAR CCD 165 mm |
Wavelength(s) | 0.8123 |
Spacegroup name | P 21 3 |
Unit cell lengths | 195.690, 195.690, 195.690 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 19.800 - 1.800 |
R-factor | 0.15134 |
Rwork | 0.150 |
R-free | 0.16750 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3gm6 |
RMSD bond length | 0.018 |
RMSD bond angle | 1.470 |
Data reduction software | XDS |
Data scaling software | XSCALE |
Refinement software | REFMAC (5.5.0072) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 19.800 | 1.850 |
High resolution limit [Å] | 1.800 | 1.800 |
Rmerge | 0.066 | 0.390 |
Number of reflections | 221170 | |
<I/σ(I)> | 15.1 | 3.1 |
Completeness [%] | 96.6 | 73.1 |
Redundancy | 3 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 6.5 | 278 | Protein solution (2.5mcl): 10mg/ml TvNiR, 0.05M Tris hydrochloride (pH7.2). Reservoir solution (2.5mcl): 0.2M ammonium acetate, 0.1M tri-sodium citrate dihydrate, 30% v/v 2-methyl-2,4-pentanediol, 0.1M sodium sulfite (pH6.5), VAPOR DIFFUSION, HANGING DROP, temperature 278.0K |