8D5I

Crystal structure of dihydropteroate synthase H182G mutant (folP-SMZ_B27) from soil uncultured bacterium in complex with pteroic acid and pyrophosphate

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	2019-10-19
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.978
Spacegroup name	P 21 21 2
Unit cell lengths	87.167, 145.614, 36.801
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	42.410 - 1.820
R-factor	0.1669
Rwork	0.165
R-free	0.21080
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5vis
RMSD bond length	0.007
RMSD bond angle	0.942
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	PHENIX
Refinement software	PHENIX (1.20_4459)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.850
High resolution limit [Å]	1.820	1.820
Rmerge	0.136	0.867
Rpim	0.075	0.583
Number of reflections	42814	1703
<I/σ(I)>	16.5	1.1
Completeness [%]	98.3	79.5
Redundancy	6	2.4
CC(1/2)		0.982

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	298	25% (w/v) PEG 3350, 1% DMSO, 0.1 M Hepes pH 7.5, 5 mM para-aminobenzoic acid, 1.2 mM 6-hydroxymethyl-7,8-dihydropterin pyrophosphate