6UX6
Cruzain covalently bound by a vinylsulfone compound
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 23-ID-D |
Synchrotron site | APS |
Beamline | 23-ID-D |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2015-10-06 |
Detector | DECTRIS PILATUS3 6M |
Wavelength(s) | 0.979 |
Spacegroup name | P 21 21 2 |
Unit cell lengths | 40.509, 122.127, 34.585 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 33.756 - 1.940 |
R-factor | 0.2235 |
Rwork | 0.221 |
R-free | 0.26850 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1me4 |
Data reduction software | HKL-2000 |
Data scaling software | SCALEPACK |
Phasing software | MOLREP |
Refinement software | PHENIX (1.15.2_3472) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 50.000 | 50.000 | 1.970 |
High resolution limit [Å] | 1.940 | 5.260 | 1.940 |
Rmerge | 0.125 | 0.095 | 0.241 |
Rmeas | 0.137 | 0.103 | 0.269 |
Rpim | 0.056 | 0.041 | 0.118 |
Number of reflections | 13196 | 769 | 577 |
<I/σ(I)> | 7.5 | ||
Completeness [%] | 98.2 | 99 | 88.5 |
Redundancy | 5.9 | 6.1 | 5.2 |
CC(1/2) | 0.986 | 0.931 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 290 | Bis-Tris, PEG3350 |