4DPI

BACE-1 in complex with HEA-macrocyclic inhibitor, MV078512

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID23-2
Synchrotron site	ESRF
Beamline	ID23-2
Temperature [K]	100
Detector technology	CCD
Collection date	2011-06-29
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.976
Spacegroup name	P 21 21 21
Unit cell lengths	48.600, 76.920, 104.000
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.030 - 1.900
R-factor	0.1745
Rwork	0.172
R-free	0.21940
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.025
RMSD bond angle	1.969
Data reduction software	MOSFLM
Data scaling software	SCALA (3.3.15)
Phasing software	PHASER (2.1.4)
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	61.843	52.000	2.000
High resolution limit [Å]	1.900	6.010	1.900
Rmerge		0.041	0.241
Total number of observations		4861	18196
Number of reflections	31429
<I/σ(I)>	13.5	13.2	2.9
Completeness [%]	99.7	99.8	97.9
Redundancy	4.6	4.3	4.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	4.5	291	18% PEG 1000, 0.1 Na-Acetate pH4.5, 5% Glycerol, vapor diffusion, temperature 291K