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