7DCZ
Crystal Structure of BACE1 in complex with N-{3-[(4S)-2-amino-4-methyl-4H-1,3-thiazin-4-yl]-4- fluorophenyl}-5-cyanopyridine-2-carboxamide
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 | 2009-08-20 |
Detector | RIGAKU RAXIS IV++ |
Wavelength(s) | 1.5418 |
Spacegroup name | P 61 2 2 |
Unit cell lengths | 101.958, 101.958, 171.653 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 20.000 - 2.300 |
R-factor | 0.2152 |
Rwork | 0.213 |
R-free | 0.25460 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1w50 |
RMSD bond length | 0.008 |
RMSD bond angle | 1.172 |
Data reduction software | DENZO |
Data scaling software | HKL-2000 |
Phasing software | MOLREP |
Refinement software | REFMAC (5.5.0072) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 50.000 | 50.000 | 2.340 |
High resolution limit [Å] | 2.300 | 6.240 | 2.300 |
Rmerge | 0.143 | 0.063 | 0.427 |
Total number of observations | 101918 | ||
Number of reflections | 22465 | 1256 | 1056 |
<I/σ(I)> | 7 | ||
Completeness [%] | 92.6 | 90.2 | 90.1 |
Redundancy | 4.5 | 5.1 | 3.3 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 6.6 | 293 | 0.1 M Na3-citrate pH 6.6, 0.2 M NH4I, 30%(w/v) PEG 5000 MME |