7Z8U

Catalytic subunit HisG R56A mutant from Psychrobacter arcticus ATPPRT (HisGZ) in complex with ATP and PRPP

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	100
Detector technology	CCD
Collection date	2019-11-20
Detector	RIGAKU SATURN 944+
Wavelength(s)	1.54178
Spacegroup name	I 1 2 1
Unit cell lengths	70.090, 33.900, 89.265
Unit cell angles	90.00, 103.52, 90.00

Refinement procedure

Resolution	22.020 - 2.000
R-factor	0.2239
Rwork	0.222
R-free	0.26820
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6fct
RMSD bond length	0.008
RMSD bond angle	1.623
Data reduction software	MOSFLM
Data scaling software	Aimless (0.7.4)
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0238)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	22.020	22.010	2.050
High resolution limit [Å]	2.000	8.940	2.000
Rmerge	0.108	0.055	0.364
Rmeas	0.130	0.065	0.453
Rpim	0.072	0.034	0.267
Total number of observations		411	2336
Number of reflections	13035	128	894
<I/σ(I)>	7.2	16	2.5
Completeness [%]	93.8	81.3	88.2
Redundancy	3	3.2	2.6
CC(1/2)	0.989	0.995	0.843

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6	277	10mg/ml protein in 20mM Tris HCl pH8.0, 50mM KCl, 10mM MgCl2, 2mM DTT mixed 1:1 with 32% PEG 3350, 0.1M MOPS pH6.0, 0.1M K/Na tartrate