3CMB

Crystal structure of acetoacetate decarboxylase (YP_001047042.1) from Methanoculleus marisnigri JR1 at 1.60 A resolution

Experimental procedure

Experimental method	MAD
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL11-1
Synchrotron site	SSRL
Beamline	BL11-1
Temperature [K]	100
Detector technology	CCD
Collection date	2007-12-09
Detector	MARMOSAIC 325 mm CCD
Wavelength(s)	0.97941, 0.91837, 0.97874
Spacegroup name	I 2 2 2
Unit cell lengths	129.340, 136.710, 168.120
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.386 - 1.600
R-factor	0.229
Rwork	0.228
R-free	0.25900
Structure solution method	MAD
RMSD bond length	0.018
RMSD bond angle	1.765
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	SHELX
Refinement software	REFMAC (5.4.0067)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	29.386	29.386	1.660
High resolution limit [Å]	1.600	3.440	1.600
Rmerge	0.035	0.012	0.413
Number of reflections	182268	36612	28445
<I/σ(I)>	14.07	47.5	1.9
Completeness [%]	93.1	95.5	71.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	10.5	277	NANODROP, 30.0% PEG 400, 0.1M CAPS pH 10.5, VAPOR DIFFUSION, SITTING DROP, temperature 277K