7QAD
Crystal structure of the C-terminal catalytic domain of Plasmodium falciparum CTP:phosphocholine cytidylyltransferase with 1,4-Oxazepane hydrochloride
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ESRF BEAMLINE MASSIF-1 |
Synchrotron site | ESRF |
Beamline | MASSIF-1 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2021-03-12 |
Detector | DECTRIS PILATUS3 2M |
Wavelength(s) | 0.96546 |
Spacegroup name | I 2 2 2 |
Unit cell lengths | 50.299, 68.740, 118.776 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 34.310 - 2.110 |
R-factor | 0.201 |
Rwork | 0.200 |
R-free | 0.22860 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4zct |
Data reduction software | XDS |
Data scaling software | Aimless |
Phasing software | PHASER |
Refinement software | PHENIX (v1.19) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 34.310 | 40.592 | 2.185 |
High resolution limit [Å] | 2.110 | 5.510 | 2.110 |
Rmerge | 0.039 | 0.021 | 1.290 |
Rmeas | 0.044 | 0.024 | 1.454 |
Rpim | 0.020 | 0.011 | 0.661 |
Total number of observations | 70562 | 3251 | 2382 |
Number of reflections | 12157 | 743 | 1202 |
<I/σ(I)> | 16.5 | 50.4 | 1 |
Completeness [%] | 92.1 | 98.3 | 40.3 |
Redundancy | 2 | 4.4 | 2 |
CC(1/2) | 0.999 | 0.999 | 0.483 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION | 8 | 291.15 | PEG 4000 19%, TRIS pH8 0.1M Guanidine HCl 6-7-8-9-10% Glycerol 5-6-7% |