5P1B
Automated refinement of diffraction data obtained from an endothiapepsin crystal treated with fragment 94
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 | 2012-11-16 |
Detector | MARMOSAIC 225 mm CCD |
Wavelength(s) | 0.91841 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 45.430, 73.277, 53.013 |
Unit cell angles | 90.00, 109.52, 90.00 |
Refinement procedure
Resolution | 34.925 - 1.378 |
R-factor | 0.1365 |
Rwork | 0.135 |
R-free | 0.16260 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4y5l |
RMSD bond length | 0.007 |
RMSD bond angle | 1.176 |
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] | 42.819 | 1.460 | |
High resolution limit [Å] | 1.380 | 4.120 | 1.380 |
Rmerge | 0.110 | 0.075 | 0.546 |
Rmeas | 0.129 | 0.088 | 0.642 |
Total number of observations | 245452 | ||
Number of reflections | 67225 | 2577 | 10665 |
<I/σ(I)> | 7.72 | 16.62 | 2.08 |
Completeness [%] | 99.4 | 99.1 | 97.5 |
Redundancy | 3.651 | ||
CC(1/2) | 0.991 | 0.987 | 0.788 |
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 94 with the SMILES code OC(=O)C1=CC(O)=CC=C1 |