4U7K

Crystal structure of the Clostridium histolyticum colH collagenase polycystic kidney disease-like domain 2a in the presence of calcium at 1.9 Angstrom resolution

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007
Temperature [K]	113
Detector technology	CCD
Collection date	2013-05-14
Detector	RIGAKU SATURN 92
Wavelength(s)	1.54180
Spacegroup name	C 1 2 1
Unit cell lengths	102.320, 87.610, 104.350
Unit cell angles	90.00, 116.04, 90.00

Refinement procedure

Resolution	93.760 - 1.910
R-factor	0.1651
Rwork	0.163
R-free	0.20730
RMSD bond length	0.009
RMSD bond angle	1.062
Data reduction software	d*TREK (9.9.9.4 W9RSSI)
Data scaling software	d*TREK
Refinement software	REFMAC (5.5.0109)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	22.110	22.110	1.980
High resolution limit [Å]	1.910	4.110	1.910
Rmerge	0.046	0.026	0.310
Total number of observations	226167	24267	18912
Number of reflections	61851
<I/σ(I)>	13.8	34	3
Completeness [%]	96.4	98.8	93.8
Redundancy	3.63	3.7	3.11

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	290	0.2 M magnesium chloride, 0.1 M Tris-HCl pH 8.5, and 30% (w/v) PEG 4000. Crystals soaked in 0.2 M magnesium chloride, 0.05 M calcium chloride, 0.1 M Tris-HCl pH 8.5, and 15% (w/v) PEG 4000