2QZK

Crystal structure of human Beta Secretase complexed with I21

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007
Temperature [K]	100
Detector technology	IMAGE PLATE
Detector	RIGAKU RAXIS IV++
Spacegroup name	C 2 2 21
Unit cell lengths	103.685, 127.495, 76.410
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	20.000 - 1.800
Rwork	0.206
R-free	0.22700
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1tqf
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	CNX (VERSION 2000.1)
Refinement software	CNX (VERSION 2000.1)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.860
High resolution limit [Å]	1.800	1.800
Number of reflections	45268
<I/σ(I)>	13.9	1.3
Completeness [%]	95.9	75.7
Redundancy	3.88	2.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	293	1.5M LITHIUM SULFATE, 0.1M HEPES BUFFER, Crystals were grown with L124671 and inh 416198 was back soaked, pH 7.50, VAPOR DIFFUSION, SITTING DROP, temperature 293K