6OMZ

Crystal Structure of Dihydropteroate synthase from Mycobacterium smegmatis with bound 6-hydroxymethylpterin-monophosphate

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-F
Synchrotron site	APS
Beamline	21-ID-F
Temperature [K]	100
Detector technology	CCD
Collection date	2019-04-11
Detector	RAYONIX MX-300
Wavelength(s)	0.97872
Spacegroup name	C 2 2 21
Unit cell lengths	47.720, 96.410, 135.070
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	32.904 - 1.850
R-factor	0.1537
Rwork	0.151
R-free	0.18610
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1eye
RMSD bond length	0.006
RMSD bond angle	0.806
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	MoRDa
Refinement software	PHENIX ((1.15.2_3472: ???))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	32.904	32.904	1.900
High resolution limit [Å]	1.850	8.270	1.850
Rmerge	0.072	0.025	0.500
Rmeas	0.078	0.027	0.555
Total number of observations	183484
Number of reflections	26566	351	1647
<I/σ(I)>	19.72	52.58	3.03
Completeness [%]	98.2	98.6	84.1
Redundancy	6.907	6.105	5.073
CC(1/2)	0.999	0.999	0.856

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5	290	MysmA.01019.b.B1.PW38386 was crystallized at 14 mg/mL and 14 ??C with 2.5 mM 6-Hydroxymethylpterin-monophosphate and mixed 1:1 with a solution of 0.2 M ammonium citrate dibasic pH 5.0 and 20% (w/v) PEG3350, 20% ethylene glycol cryo. Tray: 308720f3, puck: bqx9-6.