5UX4

Crystal Structure of Rat Cathepsin D with (5S)-3-(5,6-dihydro-2H-pyran-3-yl)-1-fluoro- 7-(2-fluoropyridin-3-yl)spiro[chromeno[2,3- c]pyridine-5,4'-[1,3]oxazol]-2'-amine

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.3
Synchrotron site	ALS
Beamline	5.0.3
Temperature [K]	180
Detector technology	CCD
Collection date	2011-11-08
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	1.0
Spacegroup name	C 1 2 1
Unit cell lengths	136.514, 66.122, 99.555
Unit cell angles	90.00, 99.53, 90.00

Refinement procedure

Resolution	29.675 - 2.805
R-factor	0.1937
Rwork	0.191
R-free	0.23750
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1lya
RMSD bond length	0.003
RMSD bond angle	0.698
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	PHENIX (1.11_2558)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	30.000	30.000	2.900
High resolution limit [Å]	2.800	6.020	2.800
Rmerge	0.095	0.060	0.391
Number of reflections	21453
<I/σ(I)>	9.4
Completeness [%]	99.4	99.7	96.7
Redundancy	3.6	3.5	3.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		291	20% PEG 3350, 2% glycerol, 200 mM Lithium chloride cryo 20% glycerol, 20% PEG 3350, 200 mM lithium chloride