5OZO
Automated refinement of diffraction data obtained from an endothiapepsin crystal treated with fragment 35
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 | 2012-09-04 |
Detector | MARMOSAIC 225 mm CCD |
Wavelength(s) | 0.91842 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 45.113, 73.599, 52.356 |
Unit cell angles | 90.00, 109.25, 90.00 |
Refinement procedure
Resolution | 36.799 - 1.579 |
R-factor | 0.146 |
Rwork | 0.144 |
R-free | 0.18560 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4y5l |
RMSD bond length | 0.008 |
RMSD bond angle | 1.183 |
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] | 42.592 | 1.670 | |
High resolution limit [Å] | 1.580 | 4.710 | 1.580 |
Rmerge | 0.062 | 0.024 | 0.502 |
Rmeas | 0.071 | 0.027 | 0.577 |
Total number of observations | 185512 | ||
Number of reflections | 44277 | 1716 | 7076 |
<I/σ(I)> | 16.23 | 47.94 | 2.85 |
Completeness [%] | 99.6 | 99 | 98.6 |
Redundancy | 4.189 | ||
CC(1/2) | 0.999 | 0.999 | 0.834 |
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 35 with the SMILES code CC[C@](C)(CN)N1CCOCC1 |