2QWS
Neutron and X-ray structural studies of short hydrogen bonds in Photoactive Yellow Protein (PYP)
Experimental procedure
Experimental method | LAUE |
Source type | NUCLEAR REACTOR |
Source details | LANSCE BEAMLINE PCS |
Synchrotron site | LANSCE |
Beamline | PCS |
Temperature [K] | 293 |
Detector technology | AREA DETECTOR |
Collection date | 2006-08-08 |
Detector | HE3-FILLED NEUTRON DETECTOR |
Wavelength(s) | 0.6, 7.0 |
Spacegroup name | P 63 |
Unit cell lengths | 66.833, 66.833, 40.947 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 34.000 - 2.500 |
Rwork | 0.262 |
R-free | 0.27300 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1otb |
RMSD bond length | 0.005 |
RMSD bond angle | 0.990 |
Data reduction software | d*TREK (MODIFIED FOR NEUTRON LAUE) |
Data scaling software | SCALA |
Phasing software | CNS |
Refinement software | CNS |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 34.000 | 2.640 |
High resolution limit [Å] | 2.500 | 2.500 |
Number of reflections | 3172 | |
Completeness [%] | 88.8 | 79.3 |
Redundancy | 3.3 | 2.7 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | 7 | 293 | 2.6 M ammonium sulfate in 50 mM sodium phosphate, VAPOR DIFFUSION, HANGING DROP, temperature 293K, pH 7.00 |