5P6H
Automated refinement of diffraction data obtained from an endothiapepsin crystal treated with fragment 278
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 | 45.286, 72.977, 52.981 |
Unit cell angles | 90.00, 109.55, 90.00 |
Refinement procedure
Resolution | 36.488 - 1.449 |
R-factor | 0.1532 |
Rwork | 0.151 |
R-free | 0.18690 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4y5l |
RMSD bond length | 0.008 |
RMSD bond angle | 1.169 |
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] | 42.675 | 1.540 | |
High resolution limit [Å] | 1.450 | 4.330 | 1.450 |
Rmerge | 0.071 | 0.029 | 0.496 |
Rmeas | 0.083 | 0.034 | 0.577 |
Total number of observations | 210652 | ||
Number of reflections | 57303 | 2212 | 9151 |
<I/σ(I)> | 13.16 | 39.69 | 2.58 |
Completeness [%] | 99.2 | 98.5 | 98.7 |
Redundancy | 3.676 | ||
CC(1/2) | 0.998 | 0.998 | 0.805 |
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 278 with the SMILES code O[C@H]1CCCN(C1)C(=O)C1(CC1)C1=CC=CC=C1 |