5OZF
Automated refinement of diffraction data obtained from an endothiapepsin crystal treated with fragment 26
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 | 45.477, 73.104, 53.060 |
Unit cell angles | 90.00, 109.71, 90.00 |
Refinement procedure
Resolution | 36.943 - 1.527 |
R-factor | 0.1398 |
Rwork | 0.138 |
R-free | 0.17590 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4y5l |
RMSD bond length | 0.007 |
RMSD bond angle | 1.150 |
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] | 42.811 | 1.620 | |
High resolution limit [Å] | 1.530 | 4.560 | 1.530 |
Rmerge | 0.074 | 0.027 | 0.479 |
Rmeas | 0.085 | 0.031 | 0.552 |
Total number of observations | 205009 | ||
Number of reflections | 49453 | 1912 | 7833 |
<I/σ(I)> | 14.31 | 39.34 | 2.82 |
Completeness [%] | 99.5 | 99.5 | 97.7 |
Redundancy | 4.145 | ||
CC(1/2) | 0.998 | 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 26 with the SMILES code CC(C)OC(=O)C1=CC=C(Cl)C(N)=C1 |