5P40
Automated refinement of diffraction data obtained from an endothiapepsin crystal treated with fragment 189
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 | 45.268, 72.907, 52.574 |
Unit cell angles | 90.00, 109.32, 90.00 |
Refinement procedure
Resolution | 42.719 - 1.228 |
R-factor | 0.1227 |
Rwork | 0.122 |
R-free | 0.13960 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4y5l |
RMSD bond length | 0.007 |
RMSD bond angle | 1.209 |
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] | 42.719 | 1.300 | |
High resolution limit [Å] | 1.230 | 3.670 | 1.230 |
Rmerge | 0.040 | 0.025 | 0.242 |
Rmeas | 0.046 | 0.029 | 0.286 |
Total number of observations | 335471 | ||
Number of reflections | 90396 | 3586 | 12876 |
<I/σ(I)> | 17.49 | 46.95 | 4.32 |
Completeness [%] | 96.3 | 99.2 | 85 |
Redundancy | 3.711 | ||
CC(1/2) | 0.999 | 0.999 | 0.939 |
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 189 with the SMILES code NCCC1=CN=CC=C1 |