7S2P
Crystal structure of the F337L mutation of Trypanosoma cruzi glucokinase in complex with inhibitor CBZ-GlcN
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 14-ID-B |
Synchrotron site | APS |
Beamline | 14-ID-B |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2014-06-27 |
Detector | ADSC QUANTUM 315r |
Wavelength(s) | 0.9792 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 68.227, 78.951, 77.027 |
Unit cell angles | 90.00, 94.86, 90.00 |
Refinement procedure
Resolution | 38.400 - 2.350 |
R-factor | 0.2041 |
Rwork | 0.202 |
R-free | 0.25500 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 2q2r |
RMSD bond length | 0.012 |
RMSD bond angle | 1.670 |
Data reduction software | HKL-3000 |
Data scaling software | HKL-3000 |
Phasing software | MOLREP |
Refinement software | REFMAC (5.8.0267) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 40.000 | 2.390 |
High resolution limit [Å] | 2.350 | 2.350 |
Rmeas | 0.052 | 0.718 |
Rpim | 0.027 | 0.372 |
Number of reflections | 33656 | 1666 |
<I/σ(I)> | 35.3 | 2 |
Completeness [%] | 99.1 | 98.2 |
Redundancy | 3.7 | 3.6 |
CC(1/2) | 0.702 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 295 | A ligand-free TcGlcK(F337L) crystal was soaked in 1.0 mM CBZ-GlcN, 5.0% (v/v) DMSO, 0.1 M sodium citrate (pH 7.0), 15% (w/v) PEG 3,350 for 24 hours |