5P1H
Automated refinement of diffraction data obtained from an endothiapepsin crystal treated with fragment 100
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 | 45.453, 72.404, 52.918 |
Unit cell angles | 90.00, 109.37, 90.00 |
Refinement procedure
Resolution | 42.880 - 1.528 |
R-factor | 0.1356 |
Rwork | 0.134 |
R-free | 0.17360 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4y5l |
RMSD bond length | 0.008 |
RMSD bond angle | 1.142 |
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] | 42.880 | 1.620 | |
High resolution limit [Å] | 1.530 | 4.560 | 1.530 |
Rmerge | 0.073 | 0.028 | 0.500 |
Rmeas | 0.084 | 0.032 | 0.573 |
Total number of observations | 198759 | ||
Number of reflections | 48361 | 1882 | 7660 |
<I/σ(I)> | 14.64 | 38.76 | 3.12 |
Completeness [%] | 98.6 | 98.8 | 97.1 |
Redundancy | 4.109 | ||
CC(1/2) | 0.998 | 0.998 | 0.829 |
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 100 with the SMILES code FC1=CC=C(C=C1)[C@@H]1NS(=O)(=O)N=C2CCCN12 |