8D1W
Crystal structure of Plasmodium falciparum GRP78 in complex with (2R,3R,4S,5R)-2-(6-amino-8-((2-chlorobenzyl)amino)-9H-purin-9-yl)-5-(hydroxymethyl)tetrahydrofuran-3,4-diol
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 19-ID |
| Synchrotron site | APS |
| Beamline | 19-ID |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2018-03-06 |
| Detector | DECTRIS PILATUS3 6M |
| Wavelength(s) | 0.9792 |
| Spacegroup name | P 65 2 2 |
| Unit cell lengths | 84.288, 84.288, 292.218 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 45.660 - 2.100 |
| R-factor | 0.19131 |
| Rwork | 0.190 |
| R-free | 0.22145 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 5umb |
| RMSD bond length | 0.012 |
| RMSD bond angle | 1.780 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.8.0238) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 2.230 |
| High resolution limit [Å] | 2.100 | 2.100 |
| Rmeas | 0.100 | 0.510 |
| Number of reflections | 36996 | 5825 |
| <I/σ(I)> | 28.9 | |
| Completeness [%] | 100.0 | 100 |
| Redundancy | 18.9 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 5.6 | 298 | 0.7 M (NH4)2SO4, 1.2 M Li2SO4, 0.1 M NaCitrate, pH 5.6 |
