5P0Q
Automated refinement of diffraction data obtained from an endothiapepsin crystal treated with fragment 73
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | BESSY BEAMLINE 14.1 |
Synchrotron site | BESSY |
Beamline | 14.1 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2012-11-16 |
Detector | MARMOSAIC 225 mm CCD |
Wavelength(s) | 0.91841 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 45.307, 73.387, 52.861 |
Unit cell angles | 90.00, 109.51, 90.00 |
Refinement procedure
Resolution | 34.860 - 1.480 |
R-factor | 0.1355 |
Rwork | 0.134 |
R-free | 0.16760 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4y5l |
RMSD bond length | 0.007 |
RMSD bond angle | 1.173 |
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] | 42.706 | 1.570 | |
High resolution limit [Å] | 1.480 | 4.420 | 1.480 |
Rmerge | 0.066 | 0.025 | 0.492 |
Rmeas | 0.076 | 0.029 | 0.565 |
Total number of observations | 226944 | ||
Number of reflections | 54295 | 2093 | 8737 |
<I/σ(I)> | 16.58 | 45.49 | 3.04 |
Completeness [%] | 99.8 | 99.4 | 99.5 |
Redundancy | 4.179 | ||
CC(1/2) | 0.998 | 0.999 | 0.845 |
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 73 with the SMILES code CC(=N)N(CC)CC |