5P6M
Automated refinement of diffraction data obtained from an endothiapepsin crystal treated with fragment 283
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 | 2013-07-18 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.918409 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 45.330, 72.918, 52.893 |
Unit cell angles | 90.00, 109.57, 90.00 |
Refinement procedure
Resolution | 42.712 - 1.345 |
R-factor | 0.1364 |
Rwork | 0.135 |
R-free | 0.15880 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4y5l |
RMSD bond length | 0.007 |
RMSD bond angle | 1.183 |
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] | 42.712 | 1.430 | |
High resolution limit [Å] | 1.340 | 4.020 | 1.340 |
Rmerge | 0.067 | 0.027 | 0.696 |
Rmeas | 0.078 | 0.032 | 0.813 |
Total number of observations | 263278 | ||
Number of reflections | 68343 | 2666 | 10283 |
<I/σ(I)> | 12.54 | 42.24 | 1.87 |
Completeness [%] | 94.9 | 96.4 | 88.3 |
Redundancy | 3.852 | ||
CC(1/2) | 0.998 | 0.998 | 0.621 |
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 283 with the SMILES code C[C@@]1(NC(=O)C2=CC=CC=C2N1)C1=CC=NC=C1 |