5P69
Automated refinement of diffraction data obtained from an endothiapepsin crystal treated with fragment 270
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 | 45.265, 72.980, 52.721 |
Unit cell angles | 90.00, 109.37, 90.00 |
Refinement procedure
Resolution | 28.116 - 1.440 |
R-factor | 0.1562 |
Rwork | 0.154 |
R-free | 0.19080 |
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] | 42.702 | 1.530 | |
High resolution limit [Å] | 1.440 | 4.300 | 1.440 |
Rmerge | 0.061 | 0.022 | 0.463 |
Rmeas | 0.070 | 0.025 | 0.529 |
Total number of observations | 238156 | ||
Number of reflections | 56965 | 2236 | 9032 |
<I/σ(I)> | 15.14 | 46.18 | 2.97 |
Completeness [%] | 97.2 | 98.2 | 95.6 |
Redundancy | 4.18 | ||
CC(1/2) | 0.999 | 0.999 | 0.864 |
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 270 with the SMILES code CC(C)(C)C(=O)N1CCC(CC1)C(=O)NC1CC1 |