3NS2
High-resolution structure of pyrabactin-bound PYL2
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 | 2009-11-21 |
| Detector | MARMOSAIC 225 mm CCD |
| Wavelength(s) | 1.2802 |
| Spacegroup name | C 2 2 21 |
| Unit cell lengths | 62.520, 104.600, 184.300 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 46.375 - 1.634 |
| R-factor | 0.197 |
| Rwork | 0.196 |
| R-free | 0.21790 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3kdh |
| RMSD bond length | 0.006 |
| RMSD bond angle | 1.076 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | PHASER |
| Refinement software | PHENIX ((phenix.refine: 1.6_289)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 1.700 |
| High resolution limit [Å] | 1.634 | 1.634 |
| Rmerge | 0.068 | 0.476 |
| Number of reflections | 74791 | |
| <I/σ(I)> | 3.23 | |
| Completeness [%] | 99.8 | 99.3 |
| Redundancy | 7.4 | 4.5 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 8.5 | 291 | 1M sodium citrate tribasic, 100mM Tris, pH8.5, 79mM MEGA-8 (Octanoyl-N-methylglucamide), VAPOR DIFFUSION, HANGING DROP, temperature 291K |
