3WUY
Crystal structure of Nit6803
Experimental procedure
Experimental method | MAD |
Source type | SYNCHROTRON |
Source details | NSLS BEAMLINE X29A |
Synchrotron site | NSLS |
Beamline | X29A |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2012-02-20 |
Detector | ADSC QUANTUM 315r |
Wavelength(s) | 1.075 |
Spacegroup name | P 65 |
Unit cell lengths | 113.545, 113.545, 161.009 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 49.210 - 3.100 |
R-factor | 0.16565 |
Rwork | 0.164 |
R-free | 0.19237 |
Structure solution method | MAD |
Starting model (for MR) | Structure determined by MAD and refinement using the native data. |
RMSD bond length | 0.016 |
RMSD bond angle | 1.991 |
Data reduction software | HKL-2000 |
Data scaling software | HKL-2000 |
Phasing software | SHARP |
Refinement software | REFMAC (5.7.0029) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 50.000 | 3.180 |
High resolution limit [Å] | 3.100 | 3.100 |
Number of reflections | 20231 | |
Completeness [%] | 99.8 | 99.6 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 6.5 | 293 | Sodium Cacodylate, PEG4K, MPD, pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 293K |