3L59

Structure of BACE Bound to SCH710413

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 17-BM
Synchrotron site	APS
Beamline	17-BM
Temperature [K]	95
Detector technology	CCD
Collection date	2003-02-15
Detector	MAR CCD 165 mm
Wavelength(s)	1.0000
Spacegroup name	P 21 21 21
Unit cell lengths	86.304, 89.220, 131.012
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.220 - 2.000
Rwork	0.205
R-free	0.23200
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.005
RMSD bond angle	1.389
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	CNS
Refinement software	CNS

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	39.220	50.000	2.070
High resolution limit [Å]	2.000	4.310	2.000
Rmerge	0.079	0.039	0.325
Number of reflections	68819
<I/σ(I)>	8.8
Completeness [%]	99.8	98.7	99.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Hanging Drop		277	Hanging Drop, temperature 277K