5P36
Automated refinement of diffraction data obtained from an endothiapepsin crystal treated with fragment 159
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | BESSY BEAMLINE 14.3 |
Synchrotron site | BESSY |
Beamline | 14.3 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2013-04-12 |
Detector | MAR CCD 165 mm |
Wavelength(s) | 0.8944 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 45.232, 72.925, 52.613 |
Unit cell angles | 90.00, 109.35, 90.00 |
Refinement procedure
Resolution | 34.708 - 1.369 |
R-factor | 0.1519 |
Rwork | 0.150 |
R-free | 0.18320 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4y5l |
RMSD bond length | 0.008 |
RMSD bond angle | 1.169 |
Data reduction software | XDS |
Data scaling software | XDS |
Phasing software | PHASER (2.5.7) |
Refinement software | PHENIX |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 42.678 | 1.450 | |
High resolution limit [Å] | 1.370 | 4.090 | 1.370 |
Rmerge | 0.060 | 0.019 | 0.477 |
Rmeas | 0.070 | 0.022 | 0.550 |
Total number of observations | 257644 | ||
Number of reflections | 66262 | 2498 | 10503 |
<I/σ(I)> | 16.26 | 50.64 | 2.91 |
Completeness [%] | 97.6 | 95.8 | 95.8 |
Redundancy | 3.888 | ||
CC(1/2) | 0.999 | 0.999 | 0.790 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 4.6 | 290 | 0.1 M ammonium acetate, 0.1 M sodium acetate, 24-30% PEG 4000; crystal obtained by streak-seeding and soaked with 90 mM of fragment 159 with the SMILES code C[C@H](N1CCCCCC1)C(=O)C1=CNC2=CC=CC=C12 |