7DRO

Structure of ATP-grasp ligase PsnB complexed with minimal precursor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PAL/PLS BEAMLINE 7A (6B, 6C1)
Synchrotron site	PAL/PLS
Beamline	7A (6B, 6C1)
Temperature [K]	100
Detector technology	CCD
Collection date	2018-07-02
Detector	ADSC QUANTUM 270
Wavelength(s)	0.97934
Spacegroup name	P 21 21 21
Unit cell lengths	86.894, 146.944, 167.834
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.040 - 3.250
R-factor	0.2558
Rwork	0.256
R-free	0.26290
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5ig9
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHENIX
Refinement software	PHENIX (1.19.1_4122)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	47.040	47.040	3.310
High resolution limit [Å]	3.250	8.810	3.250
Rmerge	0.155	0.107	0.594
Rmeas	0.161	0.111	0.615
Rpim	0.042	0.031	0.159
Number of reflections	34587	1899	1692
<I/σ(I)>	8.9
Completeness [%]	100.0	100	100
Redundancy	14.6	12.8	14.8
CC(1/2)		0.978	0.946

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.6	293	Tacsimate, PEG3350