5TED

Effector binding domain of QuiR in complex with shikimate

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU FR-E SUPERBRIGHT
Temperature [K]	100
Detector technology	CCD
Collection date	2016-06-05
Detector	RIGAKU SATURN A200
Wavelength(s)	1.5418
Spacegroup name	P 21 21 21
Unit cell lengths	50.890, 92.849, 113.915
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	20.765 - 1.889
R-factor	0.1787
Rwork	0.176
R-free	0.22190
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	Theoretical
RMSD bond length	0.007
RMSD bond angle	0.880
Data reduction software	HKL-2000 (v0.95)
Data scaling software	SCALEPACK
Phasing software	PHASER (1.10)
Refinement software	PHENIX ((1.10.1_2155: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	20.765
High resolution limit [Å]	1.889	1.889
Rmerge	0.090
Number of reflections	40156
<I/σ(I)>	27	1.59
Completeness [%]	97.0
Redundancy	7.8	4.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	295	0.1M ammonium acetate pH 7.0, 14% w/v PEG3350, 5% glycerol, 25mM shikimate