6ABW

Crystal structure of citrate synthase (Msed_0281) from Metallosphaera sedula in complex with acetyl-CoA

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PAL/PLS BEAMLINE 7A (6B, 6C1)
Synchrotron site	PAL/PLS
Beamline	7A (6B, 6C1)
Temperature [K]	100
Detector technology	CCD
Collection date	2017-05-09
Detector	ADSC QUANTUM 270
Wavelength(s)	0.97934
Spacegroup name	C 2 2 21
Unit cell lengths	61.609, 94.806, 129.863
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	64.930 - 1.720
R-factor	0.1522
Rwork	0.150
R-free	0.19560
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1gvm
RMSD bond length	0.019
RMSD bond angle	1.963
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	REFMAC
Refinement software	REFMAC (5.8.0189)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	64.940	1.750
High resolution limit [Å]	1.720	1.720
Rmerge	0.092	0.293
Number of reflections	39803	1928
<I/σ(I)>	40.3
Completeness [%]	98.1
Redundancy	9.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5	295	35% v/v (+/-)-2-Methyl-2,4- pentandiol (MPD), 0.1 M Bis-Tris, pH 5.0, 0.2 M ammonium acetate