6Z1B

Structure of K52-acetylated RutR in complex with uracil.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID30B
Synchrotron site	ESRF
Beamline	ID30B
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-01-27
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1
Spacegroup name	P 21 21 21
Unit cell lengths	48.307, 88.547, 150.004
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.980 - 2.250
R-factor	0.1942
Rwork	0.193
R-free	0.21500
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1jyk
Data reduction software	XDS (Jun 1, 2017)
Data scaling software	Aimless (0.7.4)
Phasing software	PHASER (2.8.3)
Refinement software	PHENIX (1.17.1_3660)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	48.310	48.310	2.320
High resolution limit [Å]	2.250	9.000	2.250
Rmerge	0.106	0.055	1.325
Rmeas	0.116	0.062	1.445
Rpim	0.046	0.027	0.571
Total number of observations	199389	2893	18155
Number of reflections	31447	583	2859
<I/σ(I)>	9.8	24.9	1.5
Completeness [%]	100.0	99.6	100
Redundancy	6.3	5	6.4
CC(1/2)	0.997	0.996	0.521

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	293	50 % precipitation mix 6 (25% w/v PEG 4000, 40% w/v 1,2,6-Hexanetriol), 0.1 M buffer system 4 (MOPSO, Bis-Tris pH 6.5), 100 mM amino acids mix 2 (0.2M DL-Arginine hydrochloride, 0.2M DL-Threonine, 0.2M DL-Histidine monohydrochloride monohydrate, 0.2M DL-5- Hydroxylysine hydrochloride, 0.2M trans-4-hydroxy-L-proline)