3NEF
High-resolution pyrabactin-bound PYL1 structure
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SPRING-8 BEAMLINE BL41XU |
| Synchrotron site | SPring-8 |
| Beamline | BL41XU |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2010-05-26 |
| Detector | MARMOSAIC 225 mm CCD |
| Wavelength(s) | 0.9067 |
| Spacegroup name | P 31 2 1 |
| Unit cell lengths | 128.570, 128.570, 87.240 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 40.616 - 2.400 |
| R-factor | 0.1899 |
| Rwork | 0.188 |
| R-free | 0.22280 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3kdj |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.142 |
| Data reduction software | MOSFLM |
| Data scaling software | SCALA |
| Phasing software | PHASER |
| Refinement software | PHENIX ((phenix.refine: 1.6_289)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 40.616 | 2.530 |
| High resolution limit [Å] | 2.400 | 2.400 |
| Rmerge | 0.103 | 0.365 |
| Number of reflections | 30549 | |
| <I/σ(I)> | 7.2 | 2.6 |
| Completeness [%] | 92.9 | 54.8 |
| Redundancy | 3.2 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 5.5 | 291 | 0.1M citric acid pH 5.5, 0.01M GSH/GSSG, 10% PEG 4000, VAPOR DIFFUSION, HANGING DROP, temperature 291.0K |
