5P0G
Automated refinement of diffraction data obtained from an endothiapepsin crystal treated with fragment 63
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) | 0.91841 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 45.573, 73.319, 53.051 |
Unit cell angles | 90.00, 109.93, 90.00 |
Refinement procedure
Resolution | 39.912 - 1.490 |
R-factor | 0.1423 |
Rwork | 0.141 |
R-free | 0.17620 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4y5l |
RMSD bond length | 0.008 |
RMSD bond angle | 1.144 |
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] | 42.844 | 1.580 | |
High resolution limit [Å] | 1.490 | 4.450 | 1.490 |
Rmerge | 0.075 | 0.030 | 0.494 |
Rmeas | 0.087 | 0.034 | 0.568 |
Total number of observations | 222458 | ||
Number of reflections | 53579 | 2069 | 8621 |
<I/σ(I)> | 13.47 | 34.98 | 2.92 |
Completeness [%] | 99.8 | 99.3 | 99.6 |
Redundancy | 4.151 | ||
CC(1/2) | 0.998 | 0.999 | 0.853 |
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 63 with the SMILES code CNCC1=CC=C(OC2=CC=CN=C2)O1 |