5P8O
Automated refinement of diffraction data obtained from an endothiapepsin crystal treated with fragment 357
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 | 2014-06-04 |
Detector | MARMOSAIC 225 mm CCD |
Wavelength(s) | 0.91841 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 45.249, 73.095, 52.781 |
Unit cell angles | 90.00, 109.38, 90.00 |
Refinement procedure
Resolution | 29.462 - 1.477 |
R-factor | 0.1342 |
Rwork | 0.133 |
R-free | 0.16600 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4y5l |
RMSD bond length | 0.007 |
RMSD bond angle | 1.169 |
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] | 42.685 | 1.570 | |
High resolution limit [Å] | 1.480 | 4.410 | 1.480 |
Rmerge | 0.054 | 0.016 | 0.482 |
Rmeas | 0.061 | 0.019 | 0.551 |
Total number of observations | 226269 | ||
Number of reflections | 53363 | 2083 | 8261 |
<I/σ(I)> | 20.63 | 71.91 | 3.22 |
Completeness [%] | 98.1 | 99 | 94.1 |
Redundancy | 4.24 | ||
CC(1/2) | 0.999 | 1.000 | 0.844 |
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 357 with the SMILES code CC(C)N1C=NC2=CN=C(Cl)N=C12 |