5P0O
Automated refinement of diffraction data obtained from an endothiapepsin crystal treated with fragment 71
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | BESSY BEAMLINE 14.1 |
Synchrotron site | BESSY |
Beamline | 14.1 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2012-11-16 |
Detector | MARMOSAIC 225 mm CCD |
Wavelength(s) | 0.91841 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 45.419, 73.285, 52.935 |
Unit cell angles | 90.00, 109.57, 90.00 |
Refinement procedure
Resolution | 34.914 - 1.328 |
R-factor | 0.1306 |
Rwork | 0.129 |
R-free | 0.15280 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4y5l |
RMSD bond length | 0.007 |
RMSD bond angle | 1.180 |
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] | 42.795 | 1.410 | |
High resolution limit [Å] | 1.330 | 3.970 | 1.330 |
Rmerge | 0.060 | 0.024 | 0.551 |
Rmeas | 0.069 | 0.027 | 0.636 |
Total number of observations | 312219 | ||
Number of reflections | 74982 | 2890 | 11943 |
<I/σ(I)> | 15.12 | 46.4 | 2.31 |
Completeness [%] | 99.6 | 99.3 | 98.6 |
Redundancy | 4.163 | ||
CC(1/2) | 0.999 | 0.999 | 0.779 |
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 71 with the SMILES code ClC1=CC=C(C=C1)C1=CC(=O)NC(=O)O1 |