5P53
Automated refinement of diffraction data obtained from an endothiapepsin crystal treated with fragment 228
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 | 2013-04-18 |
Detector | MAR CCD 165 mm |
Wavelength(s) | 0.8944 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 45.262, 72.951, 52.637 |
Unit cell angles | 90.00, 109.33, 90.00 |
Refinement procedure
Resolution | 28.109 - 1.120 |
R-factor | 0.1271 |
Rwork | 0.127 |
R-free | 0.13590 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4y5l |
RMSD bond length | 0.006 |
RMSD bond angle | 1.198 |
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] | 42.710 | 1.190 | |
High resolution limit [Å] | 1.120 | 3.350 | 1.120 |
Rmerge | 0.046 | 0.030 | 0.324 |
Rmeas | 0.053 | 0.034 | 0.411 |
Total number of observations | 455655 | ||
Number of reflections | 118019 | 4724 | 14864 |
<I/σ(I)> | 17.18 | 48.18 | 3.21 |
Completeness [%] | 95.3 | 99.6 | 74.5 |
Redundancy | 3.86 | ||
CC(1/2) | 0.999 | 0.998 | 0.860 |
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 228 with the SMILES code CS(=O)(=O)NC1CCCC1 |