6TV3

HumRadA1 in complex with 3-amino-2-naphthoic acid

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID14-4
Synchrotron site	ESRF
Beamline	ID14-4
Temperature [K]	100
Detector technology	CCD
Collection date	2009-03-08
Detector	ADSC QUANTUM 315
Wavelength(s)	0.979500
Spacegroup name	P 1 21 1
Unit cell lengths	37.666, 79.237, 39.430
Unit cell angles	90.00, 118.18, 90.00

Refinement procedure

Resolution	21.030 - 1.500
R-factor	0.185
Rwork	0.183
R-free	0.21700
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4b32
RMSD bond length	0.010
RMSD bond angle	1.120
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	BUSTER (2.10.3)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	21.030	21.030	1.590
High resolution limit [Å]	1.500	4.460	1.500
Rmerge	0.049	0.029	0.450
Rmeas	0.061	0.041	0.539
Total number of observations	116392
Number of reflections	31934	2183	8812
<I/σ(I)>	15.9	25.62	2.9
Completeness [%]	97.4	88.5	96.4
Redundancy	3.7	1.954	3.6
CC(1/2)	0.999	0.996	0.870

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	6.5	293	8% PEG-1000, 100 MM NA/K PHOSPHATE