5P09
Automated refinement of diffraction data obtained from an endothiapepsin crystal treated with fragment 56
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 | 2012-11-16 |
Detector | MARMOSAIC 225 mm CCD |
Wavelength(s) | 0.8912 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 45.132, 72.690, 52.603 |
Unit cell angles | 90.00, 109.63, 90.00 |
Refinement procedure
Resolution | 27.952 - 1.609 |
R-factor | 0.1467 |
Rwork | 0.144 |
R-free | 0.19980 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4y5l |
RMSD bond length | 0.009 |
RMSD bond angle | 1.155 |
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] | 42.508 | 1.710 | |
High resolution limit [Å] | 1.610 | 4.800 | 1.610 |
Rmerge | 0.075 | 0.025 | 0.465 |
Rmeas | 0.086 | 0.029 | 0.543 |
Total number of observations | 167920 | ||
Number of reflections | 40942 | 1590 | 6168 |
<I/σ(I)> | 16.92 | 45.94 | 3.31 |
Completeness [%] | 98.5 | 97.8 | 92.3 |
Redundancy | 4.101 | ||
CC(1/2) | 0.998 | 0.999 | 0.780 |
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 56 with the SMILES code O[C@@H](C(O)=O)C1=CC(Cl)=CC=C1 |