6NV7

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	82.056, 102.300, 102.199
Unit cell angles	90.00, 104.60, 90.00

Refinement procedure

Resolution	55.465 - 2.132
R-factor	0.1903
Rwork	0.190
R-free	0.21680
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5dqc
RMSD bond length	0.008
RMSD bond angle	1.031
Data reduction software	iMOSFLM
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	2.210
High resolution limit [Å]	2.130	2.130
Rpim	0.035	0.344
Number of reflections	90383
<I/σ(I)>	12.7	2.2
Completeness [%]	99.0	99.9
Redundancy	3.7
CC(1/2)	0.998	0.761

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		295	0.2 M MgSO4 0.1 M sodium citrate 12-14 % PEG4000