1ME3
High Resolution Crystal Structure Analysis Of Cruzain non-covalently Bound To A Hydroxymethyl Ketone Inhibitor (II)
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SSRL BEAMLINE BL9-1 |
| Synchrotron site | SSRL |
| Beamline | BL9-1 |
| Temperature [K] | 100 |
| Detector technology | IMAGE PLATE |
| Collection date | 2000-06-08 |
| Detector | MARRESEARCH |
| Wavelength(s) | 0.98 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 42.570, 51.590, 45.950 |
| Unit cell angles | 90.00, 116.62, 90.00 |
Refinement procedure
| Resolution | 30.000 - 1.200 |
| R-factor | 0.1033 |
| Rwork | 0.093 |
| R-free | 0.13500 * |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1f2a |
| RMSD bond length | 0.011 * |
| RMSD bond angle | 0.029 * |
| Data scaling software | SCALEPACK |
| Phasing software | AMoRE |
| Refinement software | SHELXL-97 |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 30.000 | 1.230 |
| High resolution limit [Å] | 1.200 | 1.200 |
| Rmerge | 0.030 | 0.065 |
| Total number of observations | 252261 * | |
| Number of reflections | 43377 * | |
| <I/σ(I)> | 25 | 11.8 |
| Completeness [%] | 99.1 | 97.8 |
| Redundancy | 3.2 | 2 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | Vapor diffusion, hanging drop * | 5.8 * | 18 * | 0.6 - 1.0 M Sodium Citrate, pH 6.8, temperature 291K |
Crystallization Reagents in Literatures
| ID | crystal ID | solution | reagent name | concentration (unit) | details |
| 1 | 1 | reservoir | sodium citrate | 0.6-1.0 (M) | pH6.6-7.0 |
| 2 | 1 | drop | Bis-Tris | 2 (mM) | pH5.8 |
| 3 | 1 | drop | protein | 10 (mg/ml) |
