4NX2

Crystal structure of DCYRS complexed with DCY

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL17U
Synchrotron site	SSRF
Beamline	BL17U
Temperature [K]	200
Detector technology	CCD
Collection date	2012-06-27
Detector	ADSC QUANTUM 315
Spacegroup name	P 21 21 2
Unit cell lengths	53.099, 160.955, 39.009
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.010 - 2.000
R-factor	0.174
Rwork	0.172
R-free	0.22000
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	1.152
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	MOLREP (- auto MR)
Refinement software	PHENIX ((phenix.refine: 1.8.1_1168))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.070
High resolution limit [Å]	2.000	2.000
Rmerge		0.303
Number of reflections	22437
<I/σ(I)>		6
Completeness [%]	96.0	86.5
Redundancy		5.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1		5.5	289	0.2M MgCl2, 0.1M Bis-Tris pH5.5, 25% PEG 3350 , VAPOR DIFFUSION, SITTING DROP, temperature 289.0K