3T6I
Endothiapepsin in complex with an azepin derivative
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SLS BEAMLINE X06DA |
Synchrotron site | SLS |
Beamline | X06DA |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2009-08-15 |
Detector | MARMOSAIC 225 mm CCD |
Wavelength(s) | 1.000 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 45.380, 73.440, 53.260 |
Unit cell angles | 90.00, 109.96, 90.00 |
Refinement procedure
Resolution | 29.609 - 1.320 |
R-factor | 0.1303 |
Rwork | 0.129 |
R-free | 0.14940 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1oew |
RMSD bond length | 0.005 |
RMSD bond angle | 1.078 |
Data reduction software | HKL-2000 |
Data scaling software | HKL-2000 |
Phasing software | PHASER |
Refinement software | PHENIX ((phenix.refine: 1.7_650)) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 40.000 | 1.340 |
High resolution limit [Å] | 1.320 | 1.320 |
Number of reflections | 75322 | |
<I/σ(I)> | 26 | 2.8 |
Completeness [%] | 100.0 | 100 |
Redundancy | 3.5 | 2 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 4.6 | 289 | 0.1M NH4Ac, 0.1M Acetate-Buffer, 26% PEG 4000, pH 4.6, VAPOR DIFFUSION, SITTING DROP, temperature 289K |