5OZH
Automated refinement of diffraction data obtained from an endothiapepsin crystal treated with fragment 28
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) | 0.91841 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 45.330, 73.059, 52.826 |
Unit cell angles | 90.00, 109.75, 90.00 |
Refinement procedure
Resolution | 36.843 - 1.488 |
R-factor | 0.1341 |
Rwork | 0.132 |
R-free | 0.16570 |
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] | 42.665 | 1.580 | |
High resolution limit [Å] | 1.490 | 4.440 | 1.490 |
Rmerge | 0.062 | 0.032 | 0.333 |
Rmeas | 0.071 | 0.037 | 0.382 |
Total number of observations | 220065 | ||
Number of reflections | 51961 | 2042 | 8044 |
<I/σ(I)> | 16.29 | 38 | 3.98 |
Completeness [%] | 97.7 | 98.9 | 94.1 |
Redundancy | 4.235 | ||
CC(1/2) | 0.998 | 0.998 | 0.912 |
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 28 with the SMILES code C[C@H](O)CNC(=O)C1=CC=CC(F)=C1 |