7N6S
Crystal Structure of deoxyuridine 5'-triphosphate nucleotidohydrolase from Rickettsia prowazekii str. Madrid E in complex with 2'-deoxyuridine 5'-monophoephate (dUMP)
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ALS BEAMLINE 5.0.1 |
| Synchrotron site | ALS |
| Beamline | 5.0.1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2021-05-09 |
| Detector | DECTRIS PILATUS3 6M |
| Wavelength(s) | 0.9774 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 50.720, 87.000, 183.340 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 45.830 - 1.750 |
| R-factor | 0.1725 |
| Rwork | 0.172 |
| R-free | 0.20530 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 7n56 apo structure |
| RMSD bond length | 0.008 |
| RMSD bond angle | 0.905 |
| Data reduction software | XDS |
| Data scaling software | XSCALE |
| Phasing software | PHASER |
| Refinement software | PHENIX (1.19 dev 4224) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 50.000 | 50.000 | 1.800 |
| High resolution limit [Å] | 1.750 | 7.830 | 1.750 |
| Rmerge | 0.036 | 0.015 | 0.485 |
| Rmeas | 0.039 | 0.016 | 0.533 |
| Number of reflections | 82624 | 1057 | 6008 |
| <I/σ(I)> | 30.17 | 88.05 | 3.23 |
| Completeness [%] | 99.8 | 99.4 | 99.9 |
| Redundancy | 7.073 | 6.324 | 5.944 |
| CC(1/2) | 1.000 | 1.000 | 0.881 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 5.5 | 287 | Anatrace / Calibre MCSG1 screen, condition H9: 100mM BisTris /HCl pH 5.5, 25% (w/V) PEG 3350: RiprA.10050.a.A1.PS00480 at 24mg/ml + 5mM dUMP / MgCl2: tray 320891 h9: cryo: 20% glycerol + compounds: puck bqq7-7 |
