6NW3

BACE1 in complex with a macrocyclic inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 31-ID
Synchrotron site	APS
Beamline	31-ID
Temperature [K]	77
Detector technology	PIXEL
Collection date	2015-10-27
Detector	DECTRIS PILATUS3 R CdTe 300K-W
Wavelength(s)	0.9793
Spacegroup name	P 1 21 1
Unit cell lengths	81.455, 102.356, 99.513
Unit cell angles	90.00, 105.01, 90.00

Refinement procedure

Resolution	20.000 - 2.352
R-factor	0.1849
Rwork	0.183
R-free	0.21310
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6nv7
RMSD bond length	0.006
RMSD bond angle	0.971
Data reduction software	MOSFLM
Data scaling software	SCALA
Phasing software	PHASER
Refinement software	PHENIX (1.9_1692)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	20.000	2.440
High resolution limit [Å]	2.350	2.350
Rpim	0.040	0.375
Number of reflections	65032
<I/σ(I)>	13.7	2.1
Completeness [%]	99.0	98.7
Redundancy	3.8
CC(1/2)	1.000	0.768

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		298	0.2 M MgSO4 0.1 M Na citrate 14-20 % PEG4000