4XX0

CoA bound to pig GTP-specific succinyl-CoA synthetase

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	CLSI BEAMLINE 08ID-1
Synchrotron site	CLSI
Beamline	08ID-1
Temperature [K]	100
Detector technology	CCD
Collection date	2013-06-06
Detector	RAYONIX MX-300
Wavelength(s)	0.97795
Spacegroup name	P 1 21 1
Unit cell lengths	86.340, 82.500, 49.380
Unit cell angles	90.00, 104.25, 90.00

Refinement procedure

Resolution	41.399 - 2.100
R-factor	0.1894
Rwork	0.185
R-free	0.22980
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.002
RMSD bond angle	0.611
Data reduction software	iMOSFLM
Data scaling software	SCALA (3.3.21)
Phasing software	PHASER
Refinement software	PHENIX ((phenix.refine: 1.9_1692))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	41.399	41.399	2.210
High resolution limit [Å]	2.100	6.640	2.100
Rmerge		0.072	0.454
Rmeas	0.138
Rpim	0.075	0.045	0.309
Total number of observations	114697	3696	15619
Number of reflections	36903
<I/σ(I)>	5.9	11	2.6
Completeness [%]	94.6	92.2	91.6
Redundancy	3.1	3.3	3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	294	ammonium sulfate, 2-Mercaptoethanol, Na/K phosphate, pH 7.0