3ES4

Crystal structure of Protein of unknown function (DUF861) with a RmlC-like cupin fold (17741406) from AGROBACTERIUM TUMEFACIENS str. C58 (Dupont) at 1.64 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	2008-08-04
Detector	MARMOSAIC 325 mm CCD
Spacegroup name	H 3
Unit cell lengths	95.254, 95.254, 83.155
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	29.285 - 1.640
R-factor	0.143
Rwork	0.142
R-free	0.16000
Structure solution method	SAD
RMSD bond length	0.014
RMSD bond angle	1.605
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]	29.285	29.285	1.680
High resolution limit [Å]	1.640	7.330	1.640
Rmerge	0.084	0.064	0.371
Total number of observations		2796	12258
Number of reflections	34348
<I/σ(I)>	5.927	10.1	2.1
Completeness [%]	99.5	98.9	94.3
Redundancy	7.3	7.3	5.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	277	1.4M Na3Citrate, 0.1M HEPES pH 7.5, NANODROP, VAPOR DIFFUSION, SITTING DROP, temperature 277K