5P7D
Automated refinement of diffraction data obtained from an endothiapepsin crystal treated with fragment 310
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 | 45.353, 73.035, 52.866 |
Unit cell angles | 90.00, 109.57, 90.00 |
Refinement procedure
Resolution | 21.559 - 1.169 |
R-factor | 0.1323 |
Rwork | 0.131 |
R-free | 0.15110 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4y5l |
RMSD bond length | 0.006 |
RMSD bond angle | 1.191 |
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] | 42.733 | 1.240 | |
High resolution limit [Å] | 1.170 | 3.500 | 1.170 |
Rmerge | 0.065 | 0.031 | 0.569 |
Rmeas | 0.075 | 0.036 | 0.656 |
Total number of observations | 447427 | ||
Number of reflections | 109095 | 4156 | 17346 |
<I/σ(I)> | 12 | 35.3 | 2.43 |
Completeness [%] | 99.5 | 99.1 | 98.3 |
Redundancy | 4.101 | ||
CC(1/2) | 0.999 | 0.998 | 0.764 |
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 310 with the SMILES code NC1=NC(=O)NC=C1C1=CC=C(S1)C1=CC=CC=C1 |