3UWS

Crystal structure of a clostripain (PARMER_00083) from Parabacteroides merdae ATCC 43184 at 1.70 A resolution

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 8.2.2
Synchrotron site	ALS
Beamline	8.2.2
Temperature [K]	100
Detector technology	CCD
Collection date	2011-10-15
Detector	ADSC QUANTUM 315
Spacegroup name	P 1 21 1
Unit cell lengths	39.112, 108.683, 77.971
Unit cell angles	90.00, 94.32, 90.00

Refinement procedure

Resolution	28.734 - 1.700
R-factor	0.1445
Rwork	0.143
R-free	0.17540
Structure solution method	SAD
RMSD bond length	0.013
RMSD bond angle	1.609
Data reduction software	XDS
Data scaling software	XSCALE (December 6, 2010)
Phasing software	SHELX
Refinement software	REFMAC (5.6.0117)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	28.734		1.760
High resolution limit [Å]	1.700	3.660	1.700
Rmerge	0.080	0.043	0.501
Number of reflections	70913	13724	13804
<I/σ(I)>	11.34	22.9	3.2
Completeness [%]	99.1	96.9	99.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.3	277	0.2M NH4Cl, 20.0% PEG-3350, No Buffer pH 6.3, NANODROP, VAPOR DIFFUSION, SITTING DROP, temperature 277K