6AY2
Structure of CathB with covalently linked Compound 28
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | NSLS BEAMLINE X1A |
Synchrotron site | NSLS |
Beamline | X1A |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2013-05-14 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.98764 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 31.317, 127.243, 70.034 |
Unit cell angles | 90.00, 102.90, 90.00 |
Refinement procedure
Resolution | 46.540 - 1.600 |
R-factor | 0.1622 |
Rwork | 0.161 |
R-free | 0.17650 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.005 |
RMSD bond angle | 1.061 |
Data reduction software | XDS |
Data scaling software | XSCALE |
Phasing software | PHASER |
Refinement software | REFMAC |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 46.540 | 46.540 | 1.850 |
High resolution limit [Å] | 1.600 | 10.860 | 1.600 |
Rmerge | 0.041 | 0.019 | 0.178 |
Rmeas | 0.050 | 0.023 | 0.218 |
Number of reflections | 68898 | 214 | 24455 |
<I/σ(I)> | 18.27 | 57.63 | 6.07 |
Completeness [%] | 98.1 | 91.8 | 98.6 |
Redundancy | 2.896 | 3.224 | 2.874 |
CC(1/2) | 0.999 | 0.999 | 0.959 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION | 295 | as published |