5P3A
Automated refinement of diffraction data obtained from an endothiapepsin crystal treated with fragment 163
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 | 45.271, 73.387, 52.723 |
Unit cell angles | 90.00, 109.22, 90.00 |
Refinement procedure
Resolution | 42.748 - 1.177 |
R-factor | 0.1376 |
Rwork | 0.137 |
R-free | 0.15530 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4y5l |
RMSD bond length | 0.007 |
RMSD bond angle | 1.205 |
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] | 42.748 | 1.250 | |
High resolution limit [Å] | 1.180 | 3.520 | 1.180 |
Rmerge | 0.040 | 0.021 | 0.343 |
Rmeas | 0.047 | 0.025 | 0.440 |
Total number of observations | 360358 | ||
Number of reflections | 102585 | 4102 | 13022 |
<I/σ(I)> | 16.12 | 54.79 | 2.33 |
Completeness [%] | 95.4 | 99.4 | 75.1 |
Redundancy | 3.512 | ||
CC(1/2) | 0.999 | 0.999 | 0.812 |
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 163 with the SMILES code CN(CC(=O)NC1CC1)S(=O)(=O)C1=CC=C(Br)S1 |