3K5G

Human bace-1 complex with bjc060

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU FR-E SUPERBRIGHT
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2006-06-09
Detector	MAR scanner 345 mm plate
Wavelength(s)	1.54178
Spacegroup name	P 1 21 1
Unit cell lengths	81.401, 103.407, 99.806
Unit cell angles	90.00, 103.94, 90.00

Refinement procedure

Resolution	24.200 - 2.000
R-factor	0.207
Rwork	0.206
R-free	0.23400
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.008
RMSD bond angle	1.000
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	CNX
Refinement software	CNS

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.070
High resolution limit [Å]	2.000	2.000
Rmerge	0.072	0.479
Number of reflections	107157
<I/σ(I)>	10.8
Completeness [%]	98.3	84.4
Redundancy	7.2	5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	5.5	292	CRYSTALS WERE GROWN AT 19C BY VAPOUR DIFFUSION IN HANGING DROPS FROM 1.0M AMMONIUM SULFATE. PROTEIN STOCK WAS 7.0MG/ML BACE IN 10MM TRIS-HCL PH 7.4, 25MM NACL, WITH A 3-FOLD EXCESS OF INHIBITOR ADDED FROM A 50MM STOCK SOLUTION IN DMSO (2.85% DMSO IN DROP). CRYO-PROTECTANT WAS 2.5M LITHIUM SULFATE, 2.0% DMSO, 1MM INHIBITOR., VAPOR DIFFUSION, temperature 292K