5BRD
Crystal structure of Trypanosoma cruzi glucokinase in complex with inhibitor BENZ-GlcN
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 24-ID-E |
| Synchrotron site | APS |
| Beamline | 24-ID-E |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2015-02-15 |
| Detector | ADSC HF-4M |
| Wavelength(s) | 0.97910 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 68.567, 78.837, 76.605 |
| Unit cell angles | 90.00, 94.50, 90.00 |
Refinement procedure
| Resolution | 49.056 - 2.400 |
| R-factor | 0.1961 |
| Rwork | 0.193 |
| R-free | 0.25640 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2q2r |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.172 |
| Data scaling software | Aimless (0.1.29) |
| Phasing software | PHASER |
| Refinement software | PHENIX |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 76.370 | 76.370 | 2.490 |
| High resolution limit [Å] | 2.400 | 8.980 | 2.400 |
| Rmerge | 0.079 | 0.031 | 0.822 |
| Rpim | 0.041 | 0.016 | 0.454 |
| Total number of observations | 136171 | 2810 | 11477 |
| Number of reflections | 31494 | ||
| <I/σ(I)> | 12.9 | 44.7 | 1.4 |
| Completeness [%] | 98.5 | 98.8 | 92 |
| Redundancy | 4.3 | 4.4 | 3.7 |
| CC(1/2) | 0.998 | 0.999 | 0.592 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7 | 295 | A glucose-free TcGlcK crystal was soaked in 1.0 mM BENZ-GlcN, 5.0% (v/v) DMSO, 0.1 M sodium citrate (pH 7.0), 20% (w/v) PEG 3,350 for 28 hours |
