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 |
