8PQQ
Nucleoside 2'deoxyribosyltransferase from Chroococcidiopsis thermalis PCC 7203 E88Q Mutant bound to Clofarabine
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | DIAMOND BEAMLINE I03 |
Synchrotron site | Diamond |
Beamline | I03 |
Temperature [K] | 298 |
Detector technology | PIXEL |
Collection date | 2021-05-12 |
Detector | DECTRIS EIGER2 XE 16M |
Wavelength(s) | 0.9762 |
Spacegroup name | P 63 |
Unit cell lengths | 136.100, 136.100, 87.440 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 58.933 - 2.230 |
R-factor | 0.1748 |
Rwork | 0.173 |
R-free | 0.21890 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.008 |
RMSD bond angle | 0.978 |
Data scaling software | xia2 (3.8.dev0) |
Phasing software | PHENIX (1.19.2-4158) |
Refinement software | PHENIX (1.19.2-4158) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 117.760 | 2.200 |
High resolution limit [Å] | 2.160 | 2.160 |
Rmerge | 0.240 | 3.741 |
Rmeas | 0.246 | 3.832 |
Number of reflections | 49420 | 2448 |
<I/σ(I)> | 7.8 | 0.4 |
Completeness [%] | 100.0 | 99.51 |
Redundancy | 20.9 | |
CC(1/2) | 0.885 | 0.343 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 6.5 | 293.15 | 20% w/v PEG 6000; 0.1 M Tris pH 8; 0.2 M Magnesium chloride hexhydrate |