6WIA

CRYSTAL STRUCTURE OF HUMAN PROTECTIVE PROTEIN/CATHEPSIN A, DFP-INHIBITED (AGED)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SEALED TUBE
Source details	BRUKER D8 QUEST
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-11-09
Detector	Bruker PHOTON III
Wavelength(s)	1.54
Spacegroup name	C 1 2 1
Unit cell lengths	91.273, 101.999, 48.114
Unit cell angles	90.00, 101.61, 90.00

Refinement procedure

Resolution	41.700 - 2.210
R-factor	0.1962
Rwork	0.195
R-free	0.22350
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4az3
RMSD bond length	0.011
RMSD bond angle	1.539
Data reduction software	APEX
Data scaling software	APEX
Phasing software	PHASER
Refinement software	REFMAC (5.8.0258)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	41.700	2.310
High resolution limit [Å]	2.210	2.210
Rmerge	0.084	0.391
Number of reflections	21594	2654
<I/σ(I)>	11.55	3.36
Completeness [%]	99.8	99.8
Redundancy	5.12	5.05

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	4.6	277	Crystallized in Crystal Screen Cryo II condition #12 (0.095 M cadmium chloride hydrate, 0.095 M sodium acetate trihydrate pH 4.6, 28.5% v/v PEG 400, 5% glycerol). Mounted in 30% glycerol and 70% CS Cryo II condition #12. Protein was inhibited with DFP in 25 mM Tris pH 8, 300 mM NaCl at R.T.