6NOP

Structure of Cyanothece McdA(D38A)-ATP complex

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 8.3.1
Synchrotron site	ALS
Beamline	8.3.1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-08-19
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	1.0
Spacegroup name	P 31 2 1
Unit cell lengths	115.658, 115.658, 76.648
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	60.870 - 1.700
R-factor	0.1831
Rwork	0.182
R-free	0.20410
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6non
RMSD bond length	0.007
RMSD bond angle	1.141
Data reduction software	MOSFLM
Data scaling software	SCALA
Phasing software	MOLREP
Refinement software	PHENIX (1.6.4_486)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	76.650	1.790
High resolution limit [Å]	1.700	1.700
Rpim	0.010	0.263
Number of reflections	60006
<I/σ(I)>	31	2.4
Completeness [%]	92.3	80.9
Redundancy	6.4	2.6
CC(1/2)	1.000	0.903

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		298	Peg 400, 0.1 M phosphate buffer