2R9C
Calpain 1 proteolytic core inactivated by ZLAK-3001, an alpha-ketoamide
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | NSLS BEAMLINE X6A |
Synchrotron site | NSLS |
Beamline | X6A |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2007-04-24 |
Detector | ADSC QUANTUM 210 |
Wavelength(s) | 1.0 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 40.430, 70.250, 110.410 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 27.600 - 1.800 |
R-factor | 0.15818 |
Rwork | 0.156 |
R-free | 0.19570 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1kxr chain a |
RMSD bond length | 0.016 |
RMSD bond angle | 1.467 |
Data reduction software | MOSFLM |
Data scaling software | SCALA |
Phasing software | MOLREP |
Refinement software | REFMAC (5.2.0019) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 59.235 | 1.900 |
High resolution limit [Å] | 1.800 | 1.800 |
Rmerge | 0.040 | 0.122 |
Number of reflections | 29944 | |
<I/σ(I)> | 14.9 | 15.1 |
Completeness [%] | 99.2 | 99.4 |
Redundancy | 6.6 | 6.7 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 6 | 298 | 1.5 M NaCl, 10 mM CaCl2, and 0.1 M MES, pH 6.0, VAPOR DIFFUSION, HANGING DROP, temperature 298K |