3U1W

Crystal structure of a Calcium binding protein (BDI_1975) from Parabacteroides distasonis ATCC 8503 at 2.00 A resolution

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL14-1
Synchrotron site	SSRL
Beamline	BL14-1
Temperature [K]	100
Detector technology	CCD
Collection date	2011-07-23
Detector	MARMOSAIC 325 mm CCD
Spacegroup name	I 2 2 2
Unit cell lengths	119.258, 152.840, 165.691
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.990 - 2.000
R-factor	0.1906
Rwork	0.189
R-free	0.21470
Structure solution method	SAD
RMSD bond length	0.011
RMSD bond angle	1.401
Data reduction software	MOSFLM
Data scaling software	SCALA (3.3.15)
Phasing software	SHELX
Refinement software	REFMAC (5.6.0116)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	29.990	29.990	2.050
High resolution limit [Å]	2.000	8.940	2.000
Rmerge		0.070	0.995
Total number of observations		7015	46993
Number of reflections	101909
<I/σ(I)>	8.4	8.8	0.7
Completeness [%]	100.0	97	100
Redundancy	6.3	5.8	6.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	4.6	277	20.0% 2-propanol, 0.2M calcium chloride, 0.1M sodium acetate pH 4.6, NANODROP, VAPOR DIFFUSION, SITTING DROP, temperature 277K