7BGM

Crystal structure of MtHISN2, a bifunctional enzyme from the histidine biosynthetic pathway

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 19-ID
Synchrotron site	APS
Beamline	19-ID
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-12-14
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.9793
Spacegroup name	C 1 2 1
Unit cell lengths	172.422, 69.477, 52.130
Unit cell angles	90.00, 94.70, 90.00

Refinement procedure

Resolution	42.930 - 1.600
R-factor	0.1439
Rwork	0.143
R-free	0.17470
Structure solution method	SAD
RMSD bond length	0.011
RMSD bond angle	1.014
Data reduction software	XDS
Phasing software	AutoSol
Refinement software	PHENIX (1.17.1_3660)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	80.000	1.700
High resolution limit [Å]	1.600	1.600
Rmerge	0.045	0.620
Number of reflections	79751	12569
<I/σ(I)>	14.6	1.9
Completeness [%]	98.5	96.3
Redundancy	3.7	3.8
CC(1/2)	0.990	0.690

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	291	0.12 M Alcohols (0.2M 1,6-Hexanediol; 0.2M 1-Butanol 0.2M 1,2-Propanediol; 0.2M 2-Propanol; 0.2M 1,4-Butanediol; 0.2M 1,3-Propanediol) 0.1 M Buffer System 1 , pH 6.5 (Imidazole; MES-acid) 30% Precipitant Mix 1 (20% v/v PEG 500* MME; 10 % w/v PEG 20000. Cryoprotection: 20% ethylene glycol.