4L8K

Crystal structure of a putative peptidase (PARMER_02772) from Parabacteroides merdae ATCC 43184 at 2.26 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
Detector technology	CCD
Collection date	2012-10-18
Detector	ADSC QUANTUM 315
Wavelength(s)	0.918401
Spacegroup name	P 1 21 1
Unit cell lengths	42.333, 131.213, 129.056
Unit cell angles	90.00, 90.55, 90.00

Refinement procedure

Resolution	29.652 - 2.260
R-factor	0.1617
Rwork	0.159
R-free	0.20610
Structure solution method	MAD
RMSD bond length	0.010
RMSD bond angle	0.990
Data reduction software	XDS
Data scaling software	XSCALE (March 15, 2012)
Phasing software	SOLVE
Refinement software	BUSTER-TNT (2.10.0)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	29.652		2.340
High resolution limit [Å]	2.260	4.850	2.260
Rmerge	0.105	0.036	0.613
Number of reflections	65894	12961	12790
<I/σ(I)>	7.26	18.6	1.5
Completeness [%]	98.7	98.2	98.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	277	0.2M ammonium dihydrogen phosphate, 50.0% 2-methyl-2,4-pentanediol, 4.0% Polypropylene Glycol P 400, 0.1M TRIS pH 8.5, NANODROP, VAPOR DIFFUSION, SITTING DROP, temperature 277K
1	VAPOR DIFFUSION, SITTING DROP	8.5	277	0.2M ammonium dihydrogen phosphate, 50.0% 2-methyl-2,4-pentanediol, 4.0% Polypropylene Glycol P 400, 0.1M TRIS pH 8.5, NANODROP, VAPOR DIFFUSION, SITTING DROP, temperature 277K