5UHT

Structure of the Thermotoga maritima HK853-BeF3-RR468 complex at pH 5.0

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 22-ID
Synchrotron site	APS
Beamline	22-ID
Temperature [K]	100
Detector technology	CCD
Collection date	2015-03-29
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	1.0000
Spacegroup name	C 1 2 1
Unit cell lengths	177.970, 98.380, 72.050
Unit cell angles	90.00, 110.54, 90.00

Refinement procedure

Resolution	49.190 - 2.680
R-factor	0.1842
Rwork	0.182
R-free	0.22180
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3dge
RMSD bond length	0.010
RMSD bond angle	0.799
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.10.1_2155)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	49.190	2.750
High resolution limit [Å]	2.680	2.680
Rmerge	0.076	0.875
Number of reflections	32777
<I/σ(I)>	20.6
Completeness [%]	99.8	87.5
Redundancy	7.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5	293	1:1 mixture of protein solution with mother liquor solution; Protein solution contains: 10 mg/mL HK853cp, 7.5 mg/mL RR468, 10 mM Tris (pH 8.0), 7 mM MgCl2, 5 mM BeCl2, 30 mM NaF, 4 mM AMPPNP. Mother liquor solution contains: 0.1 M citric acid (pH 4.0), 0.8 M ammonium sulfate. Adjust final pH to 5.0.