6QDC
Leishmania major N-myristoyltransferase in complex with thienopyrimidine inhibitor IMP-0000101
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I04 |
| Synchrotron site | Diamond |
| Beamline | I04 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2012-09-16 |
| Detector | ADSC QUANTUM 315 |
| Wavelength(s) | 0.9790 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 47.672, 90.638, 53.113 |
| Unit cell angles | 90.00, 111.75, 90.00 |
Refinement procedure
| Resolution | 49.000 - 1.400 |
| R-factor | 0.17306 |
| Rwork | 0.171 |
| R-free | 0.20761 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 4cgp |
| RMSD bond length | 0.012 |
| RMSD bond angle | 2.131 |
| Data reduction software | XDS |
| Data scaling software | SCALA |
| Phasing software | REFMAC |
| Refinement software | REFMAC (5.8.0238) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 49.000 | 1.420 |
| High resolution limit [Å] | 1.400 | 1.400 |
| Rmerge | 0.074 | 0.488 |
| Number of reflections | 80746 | |
| <I/σ(I)> | 11.6 | 2.2 |
| Completeness [%] | 98.1 | 96 |
| Redundancy | 4.7 | 3.8 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 5.5 | 291 | 30% PEG 1500, 0.2 M NACL, 0.1 M NA CACODYLATE, PH 5.5 |
