5OYT
Automated refinement of diffraction data obtained from an endothiapepsin crystal treated with fragment 4
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 | CCD |
Collection date | 2012-09-04 |
Detector | MARMOSAIC 225 mm CCD |
Wavelength(s) | 0.91842 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 45.463, 73.012, 52.576 |
Unit cell angles | 90.00, 108.87, 90.00 |
Refinement procedure
Resolution | 37.064 - 1.589 |
R-factor | 0.168 |
Rwork | 0.166 |
R-free | 0.21340 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4y5l |
RMSD bond length | 0.010 |
RMSD bond angle | 1.225 |
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] | 43.018 | 1.690 | |
High resolution limit [Å] | 1.590 | 4.740 | 1.590 |
Rmerge | 0.073 | 0.031 | 0.491 |
Rmeas | 0.085 | 0.036 | 0.565 |
Total number of observations | 180363 | ||
Number of reflections | 43597 | 1685 | 7012 |
<I/σ(I)> | 14.6 | 37.32 | 2.89 |
Completeness [%] | 99.4 | 98.9 | 98.9 |
Redundancy | 4.137 | ||
CC(1/2) | 0.998 | 0.998 | 0.795 |
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 4 with the SMILES code CC1=CC=CC(=C1)C(=O)NN |