5P1G
Automated refinement of diffraction data obtained from an endothiapepsin crystal treated with fragment 99
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 | 45.354, 73.041, 52.871 |
Unit cell angles | 90.00, 109.57, 90.00 |
Refinement procedure
Resolution | 42.735 - 1.478 |
R-factor | 0.1431 |
Rwork | 0.141 |
R-free | 0.17970 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4y5l |
RMSD bond length | 0.008 |
RMSD bond angle | 1.166 |
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] | 42.735 | 1.570 | |
High resolution limit [Å] | 1.480 | 4.410 | 1.480 |
Rmerge | 0.092 | 0.059 | 0.485 |
Rmeas | 0.105 | 0.068 | 0.555 |
Total number of observations | 225497 | ||
Number of reflections | 53430 | 2067 | 8485 |
<I/σ(I)> | 10.55 | 21.98 | 3.14 |
Completeness [%] | 98.2 | 98.4 | 96.8 |
Redundancy | 4.22 | ||
CC(1/2) | 0.994 | 0.991 | 0.828 |
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 99 with the SMILES code CC1=C(NC(=O)CCl)C(C)=NN1 |