1XLU
X-Ray Structure Of Di-Isopropyl-Phosphoro-Fluoridate (Dfp) Inhibited Butyrylcholinesterase after Aging
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | ROTATING ANODE |
Source details | RIGAKU FR-E SUPERBRIGHT |
Temperature [K] | 100 |
Detector technology | IMAGE PLATE |
Collection date | 2003-12-15 |
Detector | RIGAKU RAXIS IV |
Wavelength(s) | 1.5418 |
Spacegroup name | I 4 2 2 |
Unit cell lengths | 154.495, 154.495, 127.290 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 40.000 - 2.198 |
R-factor | 0.19551 |
Rwork | 0.193 |
R-free | 0.24216 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1poi |
RMSD bond length | 0.017 |
RMSD bond angle | 1.600 |
Data reduction software | HKL-2000 |
Data scaling software | HKL-2000 |
Phasing software | AMoRE |
Refinement software | REFMAC (5.2) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 50.000 | 2.280 |
High resolution limit [Å] | 2.198 | 2.198 |
Number of reflections | 37851 | |
<I/σ(I)> | 27.9 | 4.6 |
Completeness [%] | 96.3 | 100 |
Redundancy | 7.8 | 7.7 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 6.5 | 298 | AMMONIUM SULFATE, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 298K |