5NC8

Shewanella denitrificans Kef CTD in AMP bound form

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I24
Synchrotron site	Diamond
Beamline	I24
Temperature [K]	100
Detector technology	PIXEL
Collection date	2012-10-21
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	0.9686
Spacegroup name	P 41 21 2
Unit cell lengths	71.600, 71.600, 140.350
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.150 - 3.090
R-factor	0.20536
Rwork	0.203
R-free	0.26042
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3EYW containing residues 410 - 570 (omitting all water molecules and ligands with non-conserved residues set to alanine)
RMSD bond length	0.010
RMSD bond angle	1.558
Data reduction software	xia2
Data scaling software	SCALA
Phasing software	PHASER
Refinement software	REFMAC (5.7.0029)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	47.620	3.170
High resolution limit [Å]	3.090	3.090
Rmerge	0.098	0.651
Number of reflections	6976	425
<I/σ(I)>	15.3
Completeness [%]	97.6	85.8
Redundancy	6.2	3.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		294	0.2M sodium malonate pH7.0 20% w/v PEG 3350