2VKM

Crystal structure of GRL-8234 bound to BACE (Beta-secretase)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2005-01-30
Detector	MARRESEARCH
Spacegroup name	P 1 21 1
Unit cell lengths	86.704, 130.308, 87.711
Unit cell angles	90.00, 97.41, 90.00

Refinement procedure

Resolution	50.000 - 2.050
R-factor	0.2016
Rwork	0.202
R-free	0.24180
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1fkn
RMSD bond length	0.010
RMSD bond angle	1.600
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	AMoRE
Refinement software	CNS (1.0)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.120
High resolution limit [Å]	2.050	2.010
Rmerge	0.070	0.390
Number of reflections	119992
<I/σ(I)>	17	2.7
Completeness [%]	99.0	95
Redundancy	3.9	2.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1		6.5		12% PEG 8000, NACACODYLATE BUFFER, PH 6.5. 15MG/ML PROTEIN CONCENTRATION. ROOM TEMPERATURE.