2O8Q

CRYSTAL STRUCTURE OF A PROTEIN WITH A CUPIN-LIKE FOLD AND UNKNOWN FUNCTION (BXE_C0505) FROM BURKHOLDERIA XENOVORANS LB400 AT 1.55 A RESOLUTION

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL1-5
Synchrotron site	SSRL
Beamline	BL1-5
Temperature [K]	100
Detector technology	CCD
Collection date	2006-11-17
Detector	ADSC QUANTUM 315
Spacegroup name	P 42 21 2
Unit cell lengths	102.255, 102.255, 74.746
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.683 - 1.550
R-factor	0.171
Rwork	0.170
R-free	0.19100
Structure solution method	MAD
RMSD bond length	0.017
RMSD bond angle	1.837
Data reduction software	MOSFLM
Data scaling software	SCALA
Phasing software	SHELX
Refinement software	REFMAC (5.2.0019)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	29.683	29.680	1.590
High resolution limit [Å]	1.550	6.930	1.550
Rmerge	0.067	0.032	0.965
Total number of observations		8226	29089
Number of reflections	57924
<I/σ(I)>	7.5	18	0.8
Completeness [%]	100.0	98.6	99.7
Redundancy	9.1	10.9	7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP, NANODROP	9	277	2.0% Dioxane, 10.0% PEG-20000, 0.1M Bicine pH 9.0, VAPOR DIFFUSION, SITTING DROP, NANODROP, temperature 277K
2	VAPOR DIFFUSION, SITTING DROP, NANODROP	6.6	277	0.2M (NH4)2Tartrate, 20.0% PEG-3350, No Buffer pH 6.6, VAPOR DIFFUSION, SITTING DROP, NANODROP, temperature 277K