4LBT
Endothiapepsin in complex with 100mM acylhydrazone inhibitor
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | BESSY BEAMLINE 14.2 |
Synchrotron site | BESSY |
Beamline | 14.2 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2012-11-16 |
Detector | MARMOSAIC 225 mm CCD |
Wavelength(s) | 0.918 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 45.428, 72.933, 52.961 |
Unit cell angles | 90.00, 109.30, 90.00 |
Refinement procedure
Resolution | 29.460 - 1.251 |
R-factor | 0.123 |
Rwork | 0.122 |
R-free | 0.13860 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3pcw |
RMSD bond length | 0.005 |
RMSD bond angle | 1.131 |
Data reduction software | HKL-2000 |
Data scaling software | HKL-2000 |
Phasing software | PHASER |
Refinement software | PHENIX ((phenix.refine: 1.8.1_1168)) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 30.000 | 1.270 |
High resolution limit [Å] | 1.250 | 1.250 |
Number of reflections | 85603 | |
<I/σ(I)> | 26.5 | 3.3 |
Completeness [%] | 95.4 | 70.4 |
Redundancy | 4.2 | 3.4 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 4.6 | 290 | 2M ammonium acetate, 1M sodium acetate, 50% PEG 4000, pH 4.6, VAPOR DIFFUSION, SITTING DROP, temperature 290K |