6XUJ

HumRadA1 in complex with 5-Ethyl-N-(1H-indol-5-ylmethyl)-1,3,4-thiadiazol-2-amine in P21212

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I03
Synchrotron site	Diamond
Beamline	I03
Temperature [K]	100
Detector technology	CCD
Collection date	2008-01-28
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.920000
Spacegroup name	P 21 21 2
Unit cell lengths	69.453, 73.211, 40.793
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	36.605 - 1.540
R-factor	0.1683
Rwork	0.166
R-free	0.20510
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4b3b
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	AMoRE
Refinement software	PHENIX (1.16_3549)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	40.793	40.793	1.630
High resolution limit [Å]	1.540	4.590	1.540
Rmerge	0.073	0.053	0.455
Rmeas	0.082	0.060	0.524
Total number of observations	154352
Number of reflections	31313	1289	4756
<I/σ(I)>	13.77	26.41	2.85
Completeness [%]	98.7	97.7	94
Redundancy	4.929	4.632	3.944
CC(1/2)	0.997	0.996	0.854

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	6.5	293	50 mM Na/K Phosphate, 5% PEG1000