6NV9

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	2014-08-18
Detector	DECTRIS PILATUS3 R CdTe 300K
Wavelength(s)	0.9793
Spacegroup name	P 1 21 1
Unit cell lengths	82.194, 103.052, 101.470
Unit cell angles	90.00, 104.23, 90.00

Refinement procedure

Resolution	79.670 - 2.130
R-factor	0.1559
Rwork	0.155
R-free	0.19020
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6nv7
RMSD bond length	0.012
RMSD bond angle	1.289
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]	98.000	2.200
High resolution limit [Å]	2.130	2.130
Rpim	0.046	0.334
Number of reflections	91867
<I/σ(I)>	10.7	2.4
Completeness [%]	99.0	100
Redundancy	3.8
CC(1/2)	0.995	0.785

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	0.2 M MgSO4 0.1 M Na citrate 14-20 % PEG 4000