4NVB
Predicting protein conformational response in prospective ligand discovery.
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ALS BEAMLINE 8.3.1 |
Synchrotron site | ALS |
Beamline | 8.3.1 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2011-10-25 |
Detector | ADSC QUANTUM 315r |
Wavelength(s) | 1.11587 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 50.970, 74.660, 106.580 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 39.200 - 1.170 |
R-factor | 0.122 |
Rwork | 0.121 |
R-free | 0.13630 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.013 |
RMSD bond angle | 1.424 |
Data scaling software | XSCALE |
Phasing software | PHASER |
Refinement software | PHENIX (1.8.2_1309) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 39.200 | 1.200 |
High resolution limit [Å] | 1.170 | 1.170 |
Rmerge | 0.056 | 0.369 |
Number of reflections | 131945 | |
<I/σ(I)> | 17.7 | 2.1 |
Completeness [%] | 96.6 | 71.8 |
Redundancy | 5.5 | 2 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 6 | 283 | Compound soaked into crystal grown in equal volume of 500mM MES buffer (pH 6.0) and 25% MPD, vapor diffusion, hanging drop, temperature 283K |