7DRP

Structure of ATP-grasp ligase PsnB complexed with phosphomimetic variant of minimal precursor, Mg, and ADP

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	2019-03-25
Detector	ADSC QUANTUM 270
Wavelength(s)	0.97934
Spacegroup name	P 1 21 1
Unit cell lengths	89.587, 91.656, 98.198
Unit cell angles	90.00, 101.31, 90.00

Refinement procedure

Resolution	33.190 - 2.980
R-factor	0.2067
Rwork	0.206
R-free	0.20990
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]	33.190	33.190	3.050
High resolution limit [Å]	2.980	8.130	3.000
Rmerge	0.110	0.062	0.579
Rmeas	0.118	0.068	0.624
Rpim	0.044	0.026	0.230
Number of reflections	31794	1640	1583
<I/σ(I)>	9.4
Completeness [%]	99.9	98.7	100
Redundancy	7.2	6.6	7.3
CC(1/2)		0.996	0.891

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5	293	Sodium acetate, PEG3350