7OIW

Structure of S. aureus Rel catalytic domains in complex with pppGpp

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SOLEIL BEAMLINE PROXIMA 2
Synchrotron site	SOLEIL
Beamline	PROXIMA 2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-03-22
Detector	DECTRIS PILATUS 12M
Wavelength(s)	0.9801
Spacegroup name	P 1 21 1
Unit cell lengths	56.410, 132.540, 73.470
Unit cell angles	90.00, 103.59, 90.00

Refinement procedure

Resolution	42.250 - 2.630
R-factor	0.2171
Rwork	0.215
R-free	0.26080
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6s2u
RMSD bond length	0.003
RMSD bond angle	0.741
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX ((1.18.2_3874: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	42.250	2.720
High resolution limit [Å]	2.630	2.630
Rmerge	0.180	1.210
Rpim	0.070	0.470
Number of reflections	31024	2954
<I/σ(I)>	8.2	1.2
Completeness [%]	99.4
Redundancy	7.3
CC(1/2)	0.993	0.667

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293.16	6% w/vPEG 3350 0.15 M Sodium chloride 0.4 M Potassium iodide pH 8.5