6ITW

Crystal structure of Atu4351 from Agrobacterium tumefaciens

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	BSRF BEAMLINE 3W1A
Synchrotron site	BSRF
Beamline	3W1A
Temperature [K]	100
Detector technology	CCD
Collection date	2015-07-08
Detector	MAR CCD 165 mm
Wavelength(s)	0.9793
Spacegroup name	P 41 21 2
Unit cell lengths	92.445, 92.445, 86.157
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	31.514 - 2.400
R-factor	0.2188
Rwork	0.215
R-free	0.24960
Structure solution method	SAD
RMSD bond length	0.008
RMSD bond angle	0.956
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	SHELXDE
Refinement software	PHENIX ((1.14_3260: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.480
High resolution limit [Å]	2.400	2.400
Rmerge	0.066	0.536
Rmeas	0.056	0.570
Number of reflections	16565	682
<I/σ(I)>	15.1	4.3
Completeness [%]	96.6	89.5
Redundancy	6.8	4.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	293	0.1 M HEPES sodium (pH7.5), 2%(v/v) PEG400, 2 M Ammonium sulphate