2XUQ
CRYSTAL STRUCTURE OF the MACHE-Y337A mutant in complex with soaked TZ2PA6 ANTI-SYN inhibitors
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ESRF BEAMLINE ID14-3 |
Synchrotron site | ESRF |
Beamline | ID14-3 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2006-03-22 |
Detector | ADSC CCD |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 78.600, 109.700, 227.939 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 20.000 - 2.700 |
R-factor | 0.20215 |
Rwork | 0.201 |
R-free | 0.24460 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1j06 |
RMSD bond length | 0.011 |
RMSD bond angle | 1.333 |
Data reduction software | MOSFLM |
Data scaling software | SCALA |
Phasing software | REFMAC |
Refinement software | REFMAC (5.5.0109) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 20.000 | 2.850 |
High resolution limit [Å] | 2.700 | 2.700 |
Rmerge | 0.080 | 0.560 |
Number of reflections | 54760 | |
<I/σ(I)> | 17.3 | 3.4 |
Completeness [%] | 99.7 | 99.7 |
Redundancy | 5 | 4.7 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | 6.5 | PROTEIN WAS CRYSTALLIZED FROM PEG-600 25-35% (V/V) IN 50-100 MM HEPES, PH 6.0-7.0, OR WITH PEG-550 MME 30% (V/V) IN 50 MM NA ACETATE, PH 7.5 |