4L2Z

Crystal structure of S-Adenosylmethionine synthetase from Sulfolobus solfataricus complexed with SAE and PPi

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	2012-12-13
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.97872
Spacegroup name	P 65 2 2
Unit cell lengths	151.597, 151.597, 226.125
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	38.837 - 2.494
R-factor	0.1607
Rwork	0.160
R-free	0.18430
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4hpv
RMSD bond length	0.007
RMSD bond angle	0.932
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	PHENIX (1.8.2_1309)
Refinement software	PHENIX (1.8.2_1309)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.540
High resolution limit [Å]	2.500	6.780	2.500
Rmerge	0.184	0.084	0.889
Number of reflections	53118
<I/σ(I)>	5.2
Completeness [%]	100.0	99.9	100
Redundancy	20.7	18.7	20.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.6	298	Protein Solution (9.0 mg/ml protein in 25mM Tris pH 8.0, 5mM ADP, 10mM Ethione, 10mM MgCl2, 50mM KCl and 5mM DTT) mixed in a 1:1 ratio with the well solution (1.4M Sodium phosphate monobasic monohydrate / Potassium phosphate dibasic, pH 5.6) Cryoprotected with 25% DMSO, VAPOR DIFFUSION, SITTING DROP, temperature 298K