6XUF

HumRadA1 in complex with 5-Ethyl-N-(1H-indol-5-ylmethyl)-1,3,4-thiadiazol-2-amine in P21

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I02
Synchrotron site	Diamond
Beamline	I02
Temperature [K]	100
Detector technology	CCD
Collection date	2008-08-10
Detector	ADSC QUANTUM 210r
Wavelength(s)	0.979570
Spacegroup name	P 1 21 1
Unit cell lengths	37.630, 78.960, 39.520
Unit cell angles	90.00, 117.81, 90.00

Refinement procedure

Resolution	31.963 - 1.241
R-factor	0.1593
Rwork	0.158
R-free	0.18630
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4b3b
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.16_3549)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	31.963	31.963	1.320
High resolution limit [Å]	1.240	3.700	1.240
Rmerge	0.045	0.030	0.484
Rmeas	0.053	0.035	0.589
Total number of observations	200049
Number of reflections	56612	2110	8504
<I/σ(I)>	14.88	39.67	2.06
Completeness [%]	97.9	94.3	91.3
Redundancy	3.534	3.584	2.775
CC(1/2)	0.999	0.998	0.793

Crystallization Conditions

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