4KKD

The X-ray crystal structure of Mannose-binding lectin-associated serine proteinase-3 reveals the structural basis for enzyme inactivity associated with the 3MC syndrome

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	AUSTRALIAN SYNCHROTRON BEAMLINE MX2
Synchrotron site	Australian Synchrotron
Beamline	MX2
Temperature [K]	100
Detector technology	CCD
Collection date	2013-02-22
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.96900
Spacegroup name	P 21 21 2
Unit cell lengths	72.840, 292.916, 43.589
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.819 - 2.599
R-factor	0.1963
Rwork	0.194
R-free	0.25980
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.219
Data reduction software	XDS
Data scaling software	pointless
Phasing software	Auto-Rickshaw
Refinement software	PHENIX ((phenix.refine: 1.8_1069))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.820	2.710
High resolution limit [Å]	2.599	2.599
Rmerge		0.685
Number of reflections	29907
<I/σ(I)>		2.2
Completeness [%]	99.9	99.1
Redundancy		7.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	298	0.12 M NaCl, 18% (w/v) polyethylene glycol 4000 and 0.1 M imidazole pH 7.5, VAPOR DIFFUSION, SITTING DROP, temperature 298K