5P4U
Automated refinement of diffraction data obtained from an endothiapepsin crystal treated with fragment 219
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 | 45.245, 72.977, 52.581 |
Unit cell angles | 90.00, 109.20, 90.00 |
Refinement procedure
Resolution | 42.729 - 1.319 |
R-factor | 0.1365 |
Rwork | 0.135 |
R-free | 0.16220 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4y5l |
RMSD bond length | 0.007 |
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] | 42.729 | 1.400 | |
High resolution limit [Å] | 1.320 | 3.940 | 1.320 |
Rmerge | 0.083 | 0.028 | 0.679 |
Rmeas | 0.096 | 0.033 | 0.786 |
Total number of observations | 298493 | ||
Number of reflections | 75139 | 2915 | 11907 |
<I/σ(I)> | 13.12 | 42.47 | 2.4 |
Completeness [%] | 99.0 | 99.4 | 97.5 |
Redundancy | 3.972 | ||
CC(1/2) | 0.998 | 0.998 | 0.703 |
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 219 with the SMILES code CC1=C(C)C(=O)N(CCC2=CC=C(Cl)C=C2)[C@H]1O |