3FM2

CRYSTAL STRUCTURE OF A PUTATIVE HEME-BINDING PROTEIN (AVA_4353) FROM ANABAENA VARIABILIS ATCC 29413 AT 1.80 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	2008-11-14
Detector	MARMOSAIC 325 mm CCD
Wavelength(s)	0.91162, 0.97870, 0.97828
Spacegroup name	P 21 21 21
Unit cell lengths	51.230, 61.750, 84.510
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.001 - 1.800
R-factor	0.197
Rwork	0.196
R-free	0.21900
Structure solution method	MAD
RMSD bond length	0.016
RMSD bond angle	1.431
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	SHELX
Refinement software	REFMAC (5.2.0019)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	29.001	29.001	1.860
High resolution limit [Å]	1.800	3.870	1.800
Rmerge	0.038	0.022	0.432
Number of reflections	25482	4709	4421
<I/σ(I)>	11.16	28.9	2.03
Completeness [%]	98.7	96.9	98.8
Redundancy	3.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	277	NANODROP, 0.2M Ca(OAc)2, 40.0% PEG 400, 0.1M HEPES pH 7.5, VAPOR DIFFUSION, SITTING DROP, temperature 277K