5P79
Automated refinement of diffraction data obtained from an endothiapepsin crystal treated with fragment 306
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 | 45.218, 73.159, 52.735 |
Unit cell angles | 90.00, 109.61, 90.00 |
Refinement procedure
Resolution | 28.023 - 1.129 |
R-factor | 0.1368 |
Rwork | 0.136 |
R-free | 0.15260 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4y5l |
RMSD bond length | 0.006 |
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] | 42.597 | 1.200 | |
High resolution limit [Å] | 1.130 | 3.380 | 1.130 |
Rmerge | 0.041 | 0.014 | 0.499 |
Rmeas | 0.048 | 0.017 | 0.589 |
Total number of observations | 441233 | ||
Number of reflections | 120427 | 4587 | 19326 |
<I/σ(I)> | 16.74 | 71.97 | 2.33 |
Completeness [%] | 99.6 | 98.8 | 99.2 |
Redundancy | 3.663 | ||
CC(1/2) | 1.000 | 1.000 | 0.751 |
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 306 with the SMILES code NC(=N)SCC1=CC=CC=C1Cl |