6NXG
Crystal structure of glycylpeptide N-tetradecanoyltransferase from Plasmodium vivax in complex with inhibitor 303a
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 21-ID-G |
Synchrotron site | APS |
Beamline | 21-ID-G |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2016-11-17 |
Detector | RAYONIX MX-300 |
Wavelength(s) | 0.97857 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 57.420, 119.030, 175.350 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 49.290 - 1.600 |
R-factor | 0.15037 |
Rwork | 0.149 |
R-free | 0.17409 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 2ynd |
RMSD bond length | 0.007 |
RMSD bond angle | 1.426 |
Data reduction software | XDS |
Data scaling software | XSCALE |
Phasing software | MOLREP |
Refinement software | REFMAC (5.8.0238) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 49.290 | 1.640 |
High resolution limit [Å] | 1.600 | 1.600 |
Rmerge | 0.088 | 0.539 |
Rmeas | 0.096 | 0.589 |
Number of reflections | 158878 | 11632 |
<I/σ(I)> | 14.82 | 3.2 |
Completeness [%] | 100.0 | 100 |
Redundancy | 6.3 | 6.2 |
CC(1/2) | 0.998 | 0.873 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 8.5 | 293 | PlviB.18219.a.FR2.PS38192 at 13.5 mg/mL was incubated with final concentrations of 0.8 mM Myristoyl-CoA and 0.8 mM compound at 4C for 30 min, then mixed with 1:1 with 0.06M Magnesium chloride hexahydrate: 0.0.06M Calcium chloride dihydrate, 0.1M Tris (base): BICINE 49 % of Precipitant Mix 1 (40% (v/v) PEG 500-MME: 20 % (w/v) PEG 20000 |