9BOU

Crystal structure of ATP-grasp ligase PruB from Streptomyces coelicolor A3(2)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 23-ID-B
Synchrotron site	APS
Beamline	23-ID-B
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-11-11
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.033
Spacegroup name	I 4 2 2
Unit cell lengths	222.040, 222.040, 87.007
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.650 - 2.910
R-factor	0.2099
Rwork	0.207
R-free	0.25820
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.013
RMSD bond angle	1.433
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	49.650	3.014
High resolution limit [Å]	2.910	2.910
Rmerge	0.044	0.351
Rmeas	0.062	0.497
Rpim	0.044	0.351
Number of reflections	24070	2331
<I/σ(I)>	8.86	1.59
Completeness [%]	99.5	97.38
Redundancy	2	2
CC(1/2)	0.996	0.683

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	1.6 M ammonium sulfate, 0.1 M MES monohydrate pH 6.5, and 10% (v/v) 1,4-dioxane