4GMI

BACE-1 in complex with HEA-type macrocyclic inhibitor, MV078571

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	2011-05-06
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.976
Spacegroup name	P 21 21 21
Unit cell lengths	48.159, 76.672, 104.135
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	40.780 - 1.800
R-factor	0.1605
Rwork	0.158
R-free	0.20050
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.027
RMSD bond angle	2.186
Data reduction software	MOSFLM
Data scaling software	SCALA (3.3.15)
Phasing software	PHASER (2.1.4)
Refinement software	REFMAC (5.5.0109)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	61.742	48.159	1.890
High resolution limit [Å]	1.798	5.680	1.800
Rmerge		0.028	0.210
Total number of observations		5254	12580
Number of reflections	34506
<I/σ(I)>	17.2	18.2	3.6
Completeness [%]	94.3	99.4	68.4
Redundancy	4.2	4	3.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	4.5	291	18% PEG 1000, 0.1 Na-Acetate, 5% Glycerol , pH 4.5, VAPOR DIFFUSION, HANGING DROP, temperature 291K