3KYR
Bace-1 in complex with a norstatine type inhibitor
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ESRF BEAMLINE ID23-1 |
Synchrotron site | ESRF |
Beamline | ID23-1 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2008-06-25 |
Detector | ADSC QUANTUM 1 |
Wavelength(s) | 1.07225 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 81.762, 102.774, 101.427 |
Unit cell angles | 90.00, 102.90, 90.00 |
Refinement procedure
Resolution | 99.010 - 2.600 |
R-factor | 0.21 |
Rwork | 0.207 |
R-free | 0.26900 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3dm6 |
RMSD bond length | 0.015 |
RMSD bond angle | 1.659 |
Data reduction software | MOSFLM |
Data scaling software | SCALA (3.2.25) |
Phasing software | PHASER (1.3.3) |
Refinement software | REFMAC |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 99.015 | 2.740 |
High resolution limit [Å] | 2.600 | 2.600 |
Rmerge | 0.114 | 0.386 |
Total number of observations | 18781 | |
Number of reflections | 46304 | |
<I/σ(I)> | 7.3 | 1.7 |
Completeness [%] | 91.9 | 93.7 |
Redundancy | 2.7 | 2.7 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 5 | 299 | 16% PEG8000, 0.1M Citrate, 0.3M Lithium sulphate, 0.1M Sodium Chloride, pH 5.0, VAPOR DIFFUSION, HANGING DROP, temperature 299K |