3D5P

CRYSTAL STRUCTURE OF A PUTATIVE GLUCAN SYNTHESIS REGULATOR OF SMI1/KNR4 FAMILY (BF1740) FROM BACTEROIDES FRAGILIS NCTC 9343 AT 1.45 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	2008-04-10
Detector	MARMOSAIC 325 mm CCD
Wavelength(s)	0.91837,0.97916,0.97852
Spacegroup name	P 21 21 21
Unit cell lengths	57.058, 69.508, 75.093
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.683 - 1.450
R-factor	0.157
Rwork	0.156
R-free	0.17500
Structure solution method	MAD
RMSD bond length	0.017
RMSD bond angle	1.677
Data reduction software	MOSFLM
Data scaling software	SCALA
Phasing software	SHELX
Refinement software	REFMAC (5.4.0069)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	29.683	29.680	1.490
High resolution limit [Å]	1.450	6.480	1.450
Rmerge	0.065	0.040	0.558
Total number of observations		2215	10646
Number of reflections	52450
<I/σ(I)>	7.6	12.9	1.4
Completeness [%]	98.0	96.7	83
Redundancy	3.7	3.4	3.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.6	277	15.0000% Glycerol, 0.1700M NH4OAc, 25.5000% PEG-4000, 0.1M Citrate pH 5.6, NANODROP, VAPOR DIFFUSION, SITTING DROP, temperature 277K