5P4I
Automated refinement of diffraction data obtained from an endothiapepsin crystal treated with fragment 207
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 | 45.320, 72.924, 52.594 |
Unit cell angles | 90.00, 109.35, 90.00 |
Refinement procedure
Resolution | 39.507 - 1.416 |
R-factor | 0.1382 |
Rwork | 0.137 |
R-free | 0.16490 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4y5l |
RMSD bond length | 0.007 |
RMSD bond angle | 1.178 |
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] | 42.759 | 1.500 | |
High resolution limit [Å] | 1.420 | 4.230 | 1.420 |
Rmerge | 0.069 | 0.023 | 0.485 |
Rmeas | 0.080 | 0.026 | 0.562 |
Total number of observations | 242298 | ||
Number of reflections | 60833 | 2364 | 9430 |
<I/σ(I)> | 15.73 | 46.24 | 3.43 |
Completeness [%] | 99.1 | 99.3 | 95.3 |
Redundancy | 3.983 | ||
CC(1/2) | 0.999 | 0.999 | 0.842 |
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 207 with the SMILES code O=C([C@H]1CCCNC1)N1CCCCC1 |