6R02

Psychrobacter arcticus ATP phosphoribosyltransferase bound to histidine and PRPP

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I24
Synchrotron site	Diamond
Beamline	I24
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-01-13
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.9686
Spacegroup name	P 1 21 1
Unit cell lengths	93.253, 147.310, 99.327
Unit cell angles	90.00, 103.11, 90.00

Refinement procedure

Resolution	77.310 - 2.650
R-factor	0.2376
Rwork	0.236
R-free	0.27010
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6ftt
RMSD bond length	0.004
RMSD bond angle	1.286
Data reduction software	XDS
Data scaling software	Aimless (0.7.3)
Phasing software	MOLREP
Refinement software	REFMAC (refmac_5.8.0238)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	77.310	77.310	2.700
High resolution limit [Å]	2.650	13.250	2.650
Rmerge	0.072	0.030	1.247
Rmeas	0.086	0.037	1.482
Rpim	0.047	0.021	0.794
Number of reflections	75715	610	4488
<I/σ(I)>	6.5
Completeness [%]	99.9	95.4	99.8
Redundancy	3.4	2.9	3.4
CC(1/2)	0.998	0.996	0.456

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	277	8mg mL-1 protein (in 20mM Tris pH7, 50mM KCl, 10mM MgCl2, 2mM DTT, 0.5mM histidine) mixed in 1:1 ratio with precipitant solution (11% PEG3350, 100mM bicine pH8.5, 150mM SrCl2, 150mM KBr, 2% 1,6-hexanediol)