5OZX
Automated refinement of diffraction data obtained from an endothiapepsin crystal treated with fragment 44
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 | 45.270, 73.484, 52.882 |
Unit cell angles | 90.00, 109.84, 90.00 |
Refinement procedure
Resolution | 36.742 - 1.484 |
R-factor | 0.1309 |
Rwork | 0.129 |
R-free | 0.16440 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4y5l |
RMSD bond length | 0.007 |
RMSD bond angle | 1.187 |
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] | 42.584 | 1.570 | |
High resolution limit [Å] | 1.480 | 4.430 | 1.480 |
Rmerge | 0.044 | 0.018 | 0.284 |
Rmeas | 0.050 | 0.020 | 0.329 |
Total number of observations | 218437 | ||
Number of reflections | 52962 | 2069 | 7987 |
<I/σ(I)> | 21.82 | 56.59 | 4.79 |
Completeness [%] | 98.3 | 99.2 | 91.8 |
Redundancy | 4.124 | ||
CC(1/2) | 0.999 | 0.999 | 0.925 |
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 44 with the SMILES code CCN1C=CN=C1[C@H](O)C1=CC=CC2=CC=CC=C12 |