5P7F
Automated refinement of diffraction data obtained from an endothiapepsin crystal treated with fragment 312
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | BESSY BEAMLINE 14.3 |
Synchrotron site | BESSY |
Beamline | 14.3 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2014-01-22 |
Detector | MAR CCD 165 mm |
Wavelength(s) | 0.895 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 45.376, 72.892, 52.855 |
Unit cell angles | 90.00, 109.56, 90.00 |
Refinement procedure
Resolution | 21.378 - 1.079 |
R-factor | 0.1262 |
Rwork | 0.125 |
R-free | 0.14400 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4y5l |
RMSD bond length | 0.006 |
RMSD bond angle | 1.206 |
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] | 42.756 | 1.140 | |
High resolution limit [Å] | 1.080 | 3.230 | 1.080 |
Rmerge | 0.045 | 0.021 | 0.446 |
Rmeas | 0.052 | 0.024 | 0.558 |
Total number of observations | 520487 | ||
Number of reflections | 132242 | 5225 | 16880 |
<I/σ(I)> | 17.04 | 56.3 | 2.3 |
Completeness [%] | 95.2 | 98.4 | 75.3 |
Redundancy | 3.935 | ||
CC(1/2) | 0.999 | 0.999 | 0.734 |
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 312 with the SMILES code OC(=O)CNC1=CC=CC=C1 |