1P0Q
Crystal structure of soman-aged human butyryl cholinesterase
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ESRF BEAMLINE ID14-1 |
Synchrotron site | ESRF |
Beamline | ID14-1 |
Temperature [K] | 100 |
Detector technology | CCD |
Detector | ADSC QUANTUM 4 |
Wavelength(s) | 0.934 |
Spacegroup name | I 4 2 2 |
Unit cell lengths | 154.616, 154.616, 127.307 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 40.600 * - 2.430 |
R-factor | 0.199 |
Rwork | 0.199 |
R-free | 0.23500 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1p0i |
RMSD bond length | 0.006 |
RMSD bond angle | 23.400 * |
Data reduction software | MOSFLM |
Data scaling software | CCP4 ((SCALA)) |
Phasing software | CNS |
Refinement software | CNS (0.9) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 40.600 * | 2.560 |
High resolution limit [Å] | 2.430 | 2.430 |
Rmerge | 0.071 * | 0.217 * |
Number of reflections | 25868 | |
<I/σ(I)> | 7.6 | 3.3 |
Completeness [%] | 90.8 | 88.6 |
Redundancy | 10.2 | 6.2 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 6.5 * | 20 * | Nachon, F., (2002) Eur.J.Biochem., 269, 630. * |
Crystallization Reagents in Literatures
ID | crystal ID | solution | reagent name | concentration (unit) | details |
1 | 1 | drop | protein | 6.6 (mg/ml) | |
2 | 1 | drop | MES | 0.1 (M) | pH6.5 |
3 | 1 | reservoir | ammonium sulfate | 2.05-2.15 (M) |