8CQS
Flavin mononucleotide-dependent nitroreductase B.thetaiotaomicron (BT_0217)
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | PETRA III, EMBL c/o DESY BEAMLINE P13 (MX1) |
Synchrotron site | PETRA III, EMBL c/o DESY |
Beamline | P13 (MX1) |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2021-04-20 |
Detector | DECTRIS EIGER X 16M |
Wavelength(s) | 0.976200 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 80.030, 44.410, 103.040 |
Unit cell angles | 90.00, 110.74, 90.00 |
Refinement procedure
Resolution | 38.193 - 1.700 |
Rwork | 0.149 |
R-free | 0.18200 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | AF-Q8AB93-F1 |
RMSD bond length | 0.014 |
RMSD bond angle | 1.910 |
Data reduction software | XDS (Feb 5, 2021 (BUILT 20210323)) |
Data scaling software | Aimless (0.7.9) |
Phasing software | MOLREP (11.9.02) |
Refinement software | REFMAC (5.8.0352) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 38.193 | 38.190 | 1.730 |
High resolution limit [Å] | 1.700 | 9.000 | 1.700 |
Rmerge | 0.184 | 0.092 | 0.534 |
Rmeas | 0.202 | 0.101 | 0.716 |
Rpim | 0.081 | 0.040 | 0.471 |
Number of reflections | 37180 | 278 | 1641 |
<I/σ(I)> | 9.7 | ||
Completeness [%] | 99.1 | ||
Redundancy | 10.4 | 11.2 | 2.8 |
CC(1/2) | 0.994 | 0.996 | 0.813 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION | 5.5 | 293 | 12mM sodium nitrate, 12mM sodium phosphate, 12mM ammonium sulphate |