5JWC
Structure of NDH2 from plasmodium falciparum in complex with RYL-552
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SSRF BEAMLINE BL17U |
| Synchrotron site | SSRF |
| Beamline | BL17U |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2013-09-21 |
| Detector | ADSC QUANTUM 315r |
| Wavelength(s) | 0.979 |
| Spacegroup name | I 41 |
| Unit cell lengths | 192.603, 192.603, 92.025 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 30.453 - 2.051 |
| R-factor | 0.1888 |
| Rwork | 0.187 |
| R-free | 0.22050 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4g6g |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.271 |
| Data reduction software | HKL-2000 |
| Data scaling software | SCALEPACK |
| Phasing software | PHASER |
| Refinement software | PHENIX (1.8.4_1496) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 50.000 | 50.000 | 2.120 |
| High resolution limit [Å] | 2.050 | 4.420 | 2.050 |
| Rmerge | 0.083 | 0.047 | 0.739 |
| Total number of observations | 558294 | ||
| Number of reflections | 105189 | ||
| <I/σ(I)> | 12.4 | ||
| Completeness [%] | 99.9 | 98.7 | 100 |
| Redundancy | 5.3 | 5 | 5.4 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 291.15 | protein (10mg/ml) reservoir solution (2.7M sodium acetate trihydrate, pH screen kit from Hampoton Research at 4.8 or 10.0 ) |
