5P4F
Automated refinement of diffraction data obtained from an endothiapepsin crystal treated with fragment 204
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 | 45.265, 72.935, 52.649 |
Unit cell angles | 90.00, 109.32, 90.00 |
Refinement procedure
Resolution | 29.399 - 1.409 |
R-factor | 0.1348 |
Rwork | 0.133 |
R-free | 0.16230 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4y5l |
RMSD bond length | 0.007 |
RMSD bond angle | 1.166 |
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] | 42.717 | 1.490 | |
High resolution limit [Å] | 1.410 | 4.210 | 1.410 |
Rmerge | 0.075 | 0.027 | 0.501 |
Rmeas | 0.087 | 0.031 | 0.580 |
Total number of observations | 247057 | ||
Number of reflections | 62097 | 2390 | 9893 |
<I/σ(I)> | 16.49 | 46.06 | 3.61 |
Completeness [%] | 99.6 | 98.9 | 98.7 |
Redundancy | 3.978 | ||
CC(1/2) | 0.998 | 0.999 | 0.835 |
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 204 with the SMILES code CS(=O)(=O)C1=C2C=CCCC2=C(S1)C(N)=O |