2GQS

SAICAR Synthetase Complexed with CAIR-Mg2+ and ADP

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU RU200
Temperature [K]	120
Detector technology	IMAGE PLATE
Detector	RIGAKU RAXIS IV
Wavelength(s)	1.5418
Spacegroup name	P 21 21 21
Unit cell lengths	59.430, 67.120, 149.310
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	24.960 - 2.050
R-factor	0.224
Rwork	0.220
R-free	0.26300
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	1.300
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	AMoRE
Refinement software	CNS (1.1)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	49.910	2.120
High resolution limit [Å]	2.050	2.050
Rmerge	0.059	0.280
Number of reflections	34593
<I/σ(I)>	14.8	4.2
Completeness [%]	90.4	61.7
Redundancy	5.94	4.36

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	296	Well Solution: 3.4-3.8 M sodium formate, 50 mM Tris; Protein Solution: 15 mg/mL protein, 1.5 mM CAIR, 50 mM ADP, 10 mM L-aspartate, 5 mM DTT, 5 mM EDTA, 15 mM Tris, 25 mM KCl, 55 mM magnesium chloride , pH 8.5, VAPOR DIFFUSION, HANGING DROP, temperature 296K