5P13
Automated refinement of diffraction data obtained from an endothiapepsin crystal treated with fragment 86
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 | 2014-02-15 |
Detector | MAR CCD 165 mm |
Wavelength(s) | 0.8944 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 45.296, 72.923, 52.797 |
Unit cell angles | 90.00, 109.55, 90.00 |
Refinement procedure
Resolution | 39.601 - 1.399 |
R-factor | 0.1463 |
Rwork | 0.145 |
R-free | 0.17500 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4y5l |
RMSD bond length | 0.007 |
RMSD bond angle | 1.159 |
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] | 42.684 | 1.480 | |
High resolution limit [Å] | 1.400 | 4.180 | 1.400 |
Rmerge | 0.085 | 0.046 | 0.546 |
Rmeas | 0.097 | 0.054 | 0.624 |
Total number of observations | 263535 | ||
Number of reflections | 61968 | 2414 | 9722 |
<I/σ(I)> | 12.72 | 31.2 | 3.33 |
Completeness [%] | 97.0 | 97.3 | 94.6 |
Redundancy | 4.252 | ||
CC(1/2) | 0.997 | 0.995 | 0.822 |
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 86 with the SMILES code FC1=CC(NC(=O)CCl)=CC=C1 |