4AZ3

crystal structure of cathepsin a, complexed with 15a

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID14-4
Synchrotron site	ESRF
Beamline	ID14-4
Temperature [K]	100
Detector technology	CCD
Collection date	2009-09-17
Detector	ADSC QUANTUM 315r
Spacegroup name	C 1 2 1
Unit cell lengths	90.590, 102.800, 48.390
Unit cell angles	90.00, 101.87, 90.00

Refinement procedure

Resolution	47.360 - 2.040
Rwork	0.188
R-free	0.21500
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	MODEL DERIVED FROM PDB ENTRY 1IVY
RMSD bond length	0.007
RMSD bond angle	0.960
Data reduction software	XDS
Data scaling software	XSCALE
Refinement software	BUSTER (2.11.2)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	67.100	2.100
High resolution limit [Å]	2.040	2.040
Rmerge	0.060	0.350
Number of reflections	27381
<I/σ(I)>	14.9	4
Completeness [%]	99.0	99.1
Redundancy	3.7	3.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	4.6	277	CATA WAS CRYSTALLIZED USING THE HANGING DROP METHOD: 1 UL OF PROTEIN SOLUTION, CONTAINING 6.5 MG/ML CATHEPSIN A, 25 MM TRIS-HCL (PH 8.0) AND 300 MM NACL, WAS MIXED WITH 1 UL RESERVOIR SOLUTION, CONTAINING 100 MM NAACETATE (PH 4.5), 18-20% PEG400 AND 100 MM CDCL2, AND SET TO EQUILIBRATE AT 4 DEG. C. ROD-SHAPED CRYSTALS APPEARED IN ABOUT ONE WEEK.