6N9A

Crystal Structure of Thermotoga maritima threonylcarbamoyladenosine biosynthesis complex TsaB2D2E2 bound to ATP and carboxy-AMP

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL14-1
Synchrotron site	SSRL
Beamline	BL14-1
Temperature [K]	80
Detector technology	CCD
Collection date	2016-12-02
Detector	MARMOSAIC 325 mm CCD
Wavelength(s)	1.19499
Spacegroup name	P 31 2 1
Unit cell lengths	124.053, 124.053, 119.035
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	42.940 - 2.500
R-factor	0.12681
Rwork	0.122
R-free	0.21438
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2a6a
RMSD bond length	0.003
RMSD bond angle	0.783
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	PHENIX
Refinement software	REFMAC (5.8.0222)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	107.430	107.430	2.540
High resolution limit [Å]	2.500	6.790	2.500
Rmerge	0.122	0.060	1.886
Rmeas	0.130	0.063	2.297
Rpim	0.042	0.021	1.281
Number of reflections	36821	2000	1541
<I/σ(I)>	6.1
Completeness [%]	98.8	99.1	84.2
Redundancy	9	8.9	2.6
CC(1/2)		0.997	0.182

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	293	2 uL sample solution containing 3.1 mg/mL protein, 50 mM Tris (pH 7.5), 50 mM NaCl, 1 mM ATP and 0.1 mM MgCl2 with 2 uL reservoir solution containing 8% polyethylene glycol (PEG) 400, 100 mM KCl, 50 mM MES (pH 6.0) and 0.8 mM MgCl2