5BRF
Crystal structure of Trypanosoma cruzi glucokinase in complex with inhibitor HPOP-GlcN
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 24-ID-C |
Synchrotron site | APS |
Beamline | 24-ID-C |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2014-12-08 |
Detector | PSI PILATUS 6M |
Wavelength(s) | 0.97920 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 68.114, 80.016, 75.797 |
Unit cell angles | 90.00, 95.05, 90.00 |
Refinement procedure
Resolution | 48.395 - 2.102 |
R-factor | 0.1928 |
Rwork | 0.191 |
R-free | 0.23680 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 2q2r |
RMSD bond length | 0.008 |
RMSD bond angle | 1.087 |
Data scaling software | HKL-2000 |
Phasing software | PHASER |
Refinement software | PHENIX |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 50.000 | 50.000 | 2.180 |
High resolution limit [Å] | 2.100 | 4.520 | 2.100 |
Rmerge | 0.067 | 0.037 | 0.389 |
Rmeas | 0.078 | 0.043 | 0.460 |
Rpim | 0.039 | 0.022 | 0.242 |
Total number of observations | 162758 | ||
Number of reflections | 46434 | ||
<I/σ(I)> | 8.2 | ||
Completeness [%] | 98.5 | 98.6 | 97.4 |
Redundancy | 3.5 | 3.6 | 3.2 |
CC(1/2) | 0.997 | 0.792 |
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 HPOP-GlcN, 5.0% (v/v) DMSO, 0.1 M sodium citrate (pH 7.0), 18% (w/v) PEG 3,350 for 24 hours |