4B12
Plasmodium vivax N-myristoyltransferase with a bound benzofuran inhibitor (compound 23)
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | DIAMOND BEAMLINE I02 |
Synchrotron site | Diamond |
Beamline | I02 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2011-07-11 |
Detector | ADSC QUANTUM 315 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 57.470, 121.920, 178.250 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 54.760 - 1.790 |
R-factor | 0.18767 |
Rwork | 0.185 |
R-free | 0.23856 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4b10 |
RMSD bond length | 0.022 |
RMSD bond angle | 2.113 |
Data reduction software | XDS |
Data scaling software | SCALA |
Phasing software | MOLREP |
Refinement software | REFMAC (5.7.0025) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 55.000 | 1.840 |
High resolution limit [Å] | 1.790 | 1.790 |
Rmerge | 0.110 | 0.660 |
Number of reflections | 118372 | |
<I/σ(I)> | 14.5 | 3 |
Completeness [%] | 100.0 | 100 |
Redundancy | 7.2 | 7.2 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | 6.5 | 0.2 M AMMONIUM SULPHATE, 24-26 % PEG 3350, 0.1 M BISTRIS PH 6.0 - 6.5 |