5P3Z
Automated refinement of diffraction data obtained from an endothiapepsin crystal treated with fragment 188
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 | 45.360, 72.862, 52.817 |
Unit cell angles | 90.00, 109.40, 90.00 |
Refinement procedure
Resolution | 42.784 - 1.196 |
R-factor | 0.1285 |
Rwork | 0.128 |
R-free | 0.14760 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4y5l |
RMSD bond length | 0.007 |
RMSD bond angle | 1.203 |
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] | 42.784 | 1.270 | |
High resolution limit [Å] | 1.200 | 3.580 | 1.200 |
Rmerge | 0.047 | 0.030 | 0.354 |
Rmeas | 0.055 | 0.035 | 0.425 |
Total number of observations | 347081 | ||
Number of reflections | 94539 | 3859 | 10960 |
<I/σ(I)> | 14.97 | 41.03 | 2.82 |
Completeness [%] | 92.6 | 98.7 | 66.7 |
Redundancy | 3.671 | ||
CC(1/2) | 0.999 | 0.998 | 0.849 |
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 188 with the SMILES code CN(C)C1=NC(CC#N)=CS1 |