5P4Y
Automated refinement of diffraction data obtained from an endothiapepsin crystal treated with fragment 223
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | BESSY BEAMLINE 14.2 |
Synchrotron site | BESSY |
Beamline | 14.2 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2013-04-18 |
Detector | MARMOSAIC 225 mm CCD |
Wavelength(s) | 0.91841 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 45.253, 73.073, 52.707 |
Unit cell angles | 90.00, 109.48, 90.00 |
Refinement procedure
Resolution | 36.843 - 1.408 |
R-factor | 0.127 |
Rwork | 0.126 |
R-free | 0.15060 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4y5l |
RMSD bond length | 0.007 |
RMSD bond angle | 1.204 |
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] | 42.663 | 1.490 | |
High resolution limit [Å] | 1.410 | 4.200 | 1.410 |
Rmerge | 0.090 | 0.028 | 0.502 |
Rmeas | 0.104 | 0.033 | 0.579 |
Total number of observations | 258891 | ||
Number of reflections | 62276 | 2402 | 9864 |
<I/σ(I)> | 18.74 | 43.98 | 5.91 |
Completeness [%] | 99.4 | 98.9 | 97.9 |
Redundancy | 4.157 | ||
CC(1/2) | 0.997 | 0.999 | 0.830 |
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 223 with the SMILES code O=C(COCC(=O)N1CCCC1)NC1=CC=CC=C1 |