5P0L
Automated refinement of diffraction data obtained from an endothiapepsin crystal treated with fragment 68
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 | 45.306, 72.329, 52.780 |
Unit cell angles | 90.00, 109.60, 90.00 |
Refinement procedure
Resolution | 39.612 - 1.508 |
R-factor | 0.1316 |
Rwork | 0.130 |
R-free | 0.16790 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4y5l |
RMSD bond length | 0.008 |
RMSD bond angle | 1.160 |
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] | 42.681 | 1.600 | |
High resolution limit [Å] | 1.510 | 4.500 | 1.510 |
Rmerge | 0.068 | 0.027 | 0.452 |
Rmeas | 0.079 | 0.031 | 0.518 |
Total number of observations | 208144 | ||
Number of reflections | 49880 | 1906 | 7886 |
<I/σ(I)> | 15.96 | 39.85 | 3.54 |
Completeness [%] | 98.6 | 97.2 | 97 |
Redundancy | 4.172 | ||
CC(1/2) | 0.998 | 0.998 | 0.849 |
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 68 with the SMILES code OC(=O)C1=CN=C(Cl)S1 |