4NVG
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 | 2012-07-11 |
Detector | ADSC QUANTUM 315r |
Wavelength(s) | 1.11587 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 50.650, 70.390, 101.940 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 33.300 - 1.742 |
R-factor | 0.1878 |
Rwork | 0.186 |
R-free | 0.22460 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.015 |
RMSD bond angle | 1.933 |
Data scaling software | XSCALE |
Phasing software | PHASER |
Refinement software | PHENIX (1.7.2_869) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 33.300 | 1.790 |
High resolution limit [Å] | 1.740 | 1.740 |
Rmerge | 0.061 | 0.562 |
Number of reflections | 37920 | |
<I/σ(I)> | 12.5 | 2.3 |
Completeness [%] | 99.8 | 99.9 |
Redundancy | 4 | 4.2 |
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 |