5P7O
Automated refinement of diffraction data obtained from an endothiapepsin crystal treated with fragment 321
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 | 2014-02-15 |
Detector | MAR CCD 165 mm |
Wavelength(s) | 0.8944 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 45.241, 72.909, 52.628 |
Unit cell angles | 90.00, 109.43, 90.00 |
Refinement procedure
Resolution | 28.065 - 1.482 |
R-factor | 0.1401 |
Rwork | 0.138 |
R-free | 0.17800 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4y5l |
RMSD bond length | 0.008 |
RMSD bond angle | 1.170 |
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] | 42.665 | 1.570 | |
High resolution limit [Å] | 1.480 | 4.420 | 1.480 |
Rmerge | 0.069 | 0.019 | 0.539 |
Rmeas | 0.079 | 0.022 | 0.618 |
Total number of observations | 225368 | ||
Number of reflections | 53444 | 2063 | 8611 |
<I/σ(I)> | 16.15 | 58.75 | 2.7 |
Completeness [%] | 99.7 | 99.2 | 99.6 |
Redundancy | 4.216 | ||
CC(1/2) | 0.999 | 1.000 | 0.790 |
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 321 with the SMILES code C(NC1CCCC1)C1=CC=C2OCOC2=C1 |