5DQC

Co-crystal of BACE1 with compound 0211

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-G
Synchrotron site	APS
Beamline	21-ID-G
Temperature [K]	100
Detector technology	CCD
Collection date	2015-06-30
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	0.9786
Spacegroup name	P 1 21 1
Unit cell lengths	81.950, 103.403, 100.834
Unit cell angles	90.00, 102.66, 90.00

Refinement procedure

Resolution	45.767 - 2.465
R-factor	0.1867
Rwork	0.185
R-free	0.23520
RMSD bond length	0.005
RMSD bond angle	0.963
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Refinement software	PHENIX

Data quality characteristics

	Overall
Low resolution limit [Å]	100.000
High resolution limit [Å]	2.460
Number of reflections	58492
<I/σ(I)>	26.5
Completeness [%]	90.6
Redundancy	3.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	PEG400 Na citrate MgSO4