5T8S

Crystal Structure of a S-adenosylmethionine Synthase from Neisseria gonorrhoeae with bound S-adenosylmethionine, AMP, Pyrophosphate, Phosphate, and Magnesium

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-G
Synchrotron site	APS
Beamline	21-ID-G
Temperature [K]	100
Detector technology	CCD
Collection date	2016-07-06
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	0.97857
Spacegroup name	P 41 2 2
Unit cell lengths	115.710, 115.710, 146.240
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	37.278 - 1.700
R-factor	0.1488
Rwork	0.148
R-free	0.17060
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3iml
RMSD bond length	0.006
RMSD bond angle	0.874
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	MR-Rosetta
Refinement software	PHENIX (dev_2499: ???)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000		1.740
High resolution limit [Å]	1.700	7.600	1.700
Rmerge	0.080	0.047	0.568
Number of reflections	108870
<I/σ(I)>	21.47	44.08	4.96
Completeness [%]	99.8	98.5	99.5
Redundancy	12.4		12.4
CC(1/2)	0.999	0.998	0.936

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	290	NegoA.00040.a.B1.PW37902 at 20.8 mg/ml, mixed with 2 mM each ATP, 2 mM L-Met, and 2 mM MgCl2, then mixed 1:1 and incubated with an equal volume Morpheus(f12): 12.5% (w/v) PEG-1000, 12.5 % (w/v) PEG-3350, 12.5% (v/v) MPD, 0.1 M bicine/Trizma base, pH = 8.5, 0.02 M each D-glucose, D-mannose, D-galactose, L-fucose, D-xylose, N-acetyl-D-glucosamine