7N66
BACE-1 in complex with ligand 12
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | ROTATING ANODE |
Source details | RIGAKU MICROMAX-007 HF |
Temperature [K] | 100 |
Detector technology | IMAGE PLATE |
Collection date | 2017-10-24 |
Detector | RIGAKU RAXIS IV++ |
Wavelength(s) | 1.54178 |
Spacegroup name | P 61 2 2 |
Unit cell lengths | 102.130, 102.130, 170.523 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 19.914 - 2.100 |
R-factor | 0.1993 |
Rwork | 0.196 |
R-free | 0.23030 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1w50 |
Data reduction software | HKL-2000 |
Data scaling software | HKL-2000 |
Phasing software | MOLREP |
Refinement software | PHENIX (1.16_3549) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 50.000 | 2.140 |
High resolution limit [Å] | 2.100 | 2.100 |
Rmerge | 0.100 | 0.498 |
Number of reflections | 28632 | 1493 |
<I/σ(I)> | 23.6 | 3.4 |
Completeness [%] | 91.1 | 95 |
Redundancy | 7.2 | 6.9 |
CC(1/2) | 0.894 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 6.5 | 293 | 0.2M Sodium Citrate Tribasic pH 6.5, 0.2M Ammonium Iodide, 20.3% w/v PEG-5000 MME |