3IEE

Crystal structure of an alpha helical protein (BF3319) from Bacteroides fragilis NCTC 9343 at 1.70 A resolution

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL9-2
Synchrotron site	SSRL
Beamline	BL9-2
Temperature [K]	100
Detector technology	CCD
Collection date	2009-05-13
Detector	MARMOSAIC 325 mm CCD
Spacegroup name	P 21 21 21
Unit cell lengths	48.525, 58.528, 94.125
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.260 - 1.700
R-factor	0.166
Rwork	0.164
R-free	0.19200
Structure solution method	SAD
RMSD bond length	0.017
RMSD bond angle	1.465
Data reduction software	MOSFLM
Data scaling software	SCALA (3.2.5)
Phasing software	SHELX
Refinement software	REFMAC (5.2.0019)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	29.260	29.260	1.740
High resolution limit [Å]	1.700	7.600	1.700
Rmerge	0.098	0.046	0.660
Total number of observations		1554	9281
Number of reflections	30021
<I/σ(I)>	11.1	12.2	1.2
Completeness [%]	99.4	98.1	96.1
Redundancy	4.8	3.9	4.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	9	277	30.0000% PEG-6000, 0.1M Bicine pH 9.0, NANODROP, VAPOR DIFFUSION, SITTING DROP, temperature 277K