6ZC2

Crystal structure of RahU protein in complex with TRIS molecule

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ELETTRA BEAMLINE 5.2R
Synchrotron site	ELETTRA
Beamline	5.2R
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-07-30
Detector	DECTRIS PILATUS 2M
Wavelength(s)	1.0
Spacegroup name	C 1 2 1
Unit cell lengths	88.338, 48.112, 40.422
Unit cell angles	90.00, 110.16, 90.00

Refinement procedure

Resolution	41.463 - 1.130
R-factor	0.1392
Rwork	0.139
R-free	0.15630
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4oeb
RMSD bond length	0.005
RMSD bond angle	0.756
Data reduction software	XDS (Jan 26, 2018)
Data scaling software	XSCALE (Jan 26, 2018)
Phasing software	PHASER (2.7.16)
Refinement software	PHENIX (1.11.1)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	41.463	41.463	1.190
High resolution limit [Å]	1.120	3.360	1.120
Rmerge	0.036	0.023	0.386
Rmeas	0.042	0.027	0.468
Total number of observations	192688
Number of reflections	59138	2275	9300
<I/σ(I)>	17.19	49.93	2.95
Completeness [%]	98.9	98.5	96.8
Redundancy	3.258	3.575	3.02
CC(1/2)	0.999	0.999	0.899

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	293	Tris/HCl pH 8.5, PEG 8000