3KK7

Crystal structure of Putative cell invasion protein with MAC/Perforin domain (NP_812351.1) from BACTERIODES THETAIOTAOMICRON VPI-5482 at 2.46 A resolution

Experimental procedure

Experimental method	MAD
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL9-2
Synchrotron site	SSRL
Beamline	BL9-2
Temperature [K]	100
Detector technology	CCD
Collection date	2009-07-31
Detector	MARMOSAIC 325 mm CCD
Wavelength(s)	0.97908,0.91837,0.97922
Spacegroup name	P 21 21 21
Unit cell lengths	78.400, 127.200, 138.250
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.386 - 2.460
R-factor	0.211
Rwork	0.209
R-free	0.25200
Structure solution method	MAD
RMSD bond length	0.014
RMSD bond angle	1.465
Data reduction software	XDS
Data scaling software	SCALA (3.2.25)
Phasing software	SHELX
Refinement software	REFMAC (5.5.0053)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	49.386	49.390	2.590
High resolution limit [Å]	2.460	7.770	2.460
Rmerge	0.123	0.036	0.752
Total number of observations		11003	40706
Number of reflections	49779
<I/σ(I)>	10.6	26.4	2.3
Completeness [%]	97.3	99	94.2
Redundancy	6.9	6.3	5.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.7	277	5.0000% 2-methyl-2,4-pentanediol, 12.0000% polyethylene glycol 6000, 0.1M HEPES pH 6.7, NANODROP', VAPOR DIFFUSION, SITTING DROP, temperature 277K