5ZDL

Crystal Structure Analysis of TtQRS in co-crystallised with ATP

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2014-09-13
Detector	MAR scanner 345 mm plate
Wavelength(s)	0.976
Spacegroup name	C 1 2 1
Unit cell lengths	145.084, 39.363, 114.846
Unit cell angles	90.00, 116.80, 90.00

Refinement procedure

Resolution	46.190 - 2.600
R-factor	0.2272
Rwork	0.220
R-free	0.28680
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1qru
RMSD bond length	0.011
RMSD bond angle	1.533
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	AMoRE
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.640
High resolution limit [Å]	2.600	7.050	2.600
Rmerge	0.099	0.052	0.657
Total number of observations	102358
Number of reflections	18203	971	861
<I/σ(I)>	12.4
Completeness [%]	99.5	97.4	97.4
Redundancy	5.6	5.4	5.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	293	0.2M Ammonium sulfate, 0.1M Sodium cacodylate trihydrate pH 6.5, 30%(w/v) Polyethylene glycol 8,000