4KLB
Crystal Structure of Cruzain in complex with the non-covalent inhibitor Nequimed176
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ALS BEAMLINE 8.3.1 |
Synchrotron site | ALS |
Beamline | 8.3.1 |
Temperature [K] | 80 |
Detector technology | CCD |
Collection date | 2012-07-28 |
Detector | ADSC QUANTUM 315r |
Wavelength(s) | 1.11587 |
Spacegroup name | P 43 21 2 |
Unit cell lengths | 138.720, 138.720, 163.580 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 39.226 - 2.620 |
R-factor | 0.1919 |
Rwork | 0.190 |
R-free | 0.23890 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3kku |
RMSD bond length | 0.008 |
RMSD bond angle | 1.076 |
Data reduction software | MOSFLM |
Data scaling software | SCALA |
Phasing software | PHASER (2.5.3) |
Refinement software | PHENIX (1.8.2_1309) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 39.230 | 2.710 |
High resolution limit [Å] | 2.620 | 2.620 |
Rmerge | 0.026 | 0.335 |
Number of reflections | 48282 | |
<I/σ(I)> | 2.1 | |
Completeness [%] | 99.5 | 98.4 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 9 | 290 | 0.1M Bicine pH 9.0, 1.6M ammonium sulfate, VAPOR DIFFUSION, HANGING DROP, temperature 290.0K |