5P4G
Automated refinement of diffraction data obtained from an endothiapepsin crystal treated with fragment 205
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 | 45.200, 72.860, 52.576 |
Unit cell angles | 90.00, 109.47, 90.00 |
Refinement procedure
Resolution | 29.355 - 1.159 |
R-factor | 0.1372 |
Rwork | 0.136 |
R-free | 0.15360 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4y5l |
RMSD bond length | 0.007 |
RMSD bond angle | 1.227 |
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] | 42.615 | 1.230 | |
High resolution limit [Å] | 1.160 | 3.470 | 1.160 |
Rmerge | 0.061 | 0.023 | 0.419 |
Rmeas | 0.071 | 0.026 | 0.511 |
Total number of observations | 435599 | ||
Number of reflections | 108943 | 4231 | 15845 |
<I/σ(I)> | 17.65 | 57.52 | 3.2 |
Completeness [%] | 98.0 | 99.6 | 88.5 |
Redundancy | 3.998 | ||
CC(1/2) | 0.999 | 0.999 | 0.826 |
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 205 with the SMILES code NC(=N)C1=CSC=C1 |