5P37
Automated refinement of diffraction data obtained from an endothiapepsin crystal treated with fragment 160
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 | PIXEL |
Collection date | 2013-04-04 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.918409 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 45.238, 73.302, 52.606 |
Unit cell angles | 90.00, 109.33, 90.00 |
Refinement procedure
Resolution | 42.689 - 1.419 |
R-factor | 0.1455 |
Rwork | 0.144 |
R-free | 0.17630 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4y5l |
RMSD bond length | 0.007 |
RMSD bond angle | 1.167 |
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] | 42.689 | 1.510 | |
High resolution limit [Å] | 1.420 | 4.240 | 1.420 |
Rmerge | 0.084 | 0.042 | 0.523 |
Rmeas | 0.098 | 0.049 | 0.609 |
Total number of observations | 229666 | ||
Number of reflections | 60535 | 2347 | 9646 |
<I/σ(I)> | 9.6 | 27.93 | 2.32 |
Completeness [%] | 98.9 | 98.8 | 97.5 |
Redundancy | 3.793 | ||
CC(1/2) | 0.997 | 0.996 | 0.755 |
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 160 with the SMILES code CC1=CN=C(NC(=O)CN2CSCC2=O)S1 |