5P4W
Automated refinement of diffraction data obtained from an endothiapepsin crystal treated with fragment 221
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | BESSY BEAMLINE 14.2 |
Synchrotron site | BESSY |
Beamline | 14.2 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2013-04-18 |
Detector | MARMOSAIC 225 mm CCD |
Wavelength(s) | 0.91841 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 45.225, 73.219, 52.623 |
Unit cell angles | 90.00, 109.23, 90.00 |
Refinement procedure
Resolution | 36.887 - 1.150 |
R-factor | 0.1279 |
Rwork | 0.127 |
R-free | 0.14120 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4y5l |
RMSD bond length | 0.006 |
RMSD bond angle | 1.218 |
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] | 42.702 | 1.220 | |
High resolution limit [Å] | 1.150 | 3.440 | 1.150 |
Rmerge | 0.031 | 0.016 | 0.223 |
Rmeas | 0.036 | 0.019 | 0.289 |
Total number of observations | 403647 | ||
Number of reflections | 109403 | 4255 | 13903 |
<I/σ(I)> | 25.33 | 72.47 | 4.34 |
Completeness [%] | 95.2 | 96.8 | 74.8 |
Redundancy | 3.689 | ||
CC(1/2) | 1.000 | 0.999 | 0.904 |
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 221 with the SMILES code CCN1C(=O)N\C(=C/C2=CC=C(Cl)S2)C1=O |