6TW4

HumRadA22F in complex with compound 6

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I24
Synchrotron site	Diamond
Beamline	I24
Temperature [K]	100
Detector technology	PIXEL
Collection date	2012-02-13
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.968600
Spacegroup name	P 21 21 21
Unit cell lengths	40.390, 60.150, 88.200
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	19.210 - 1.730
R-factor	0.1801
Rwork	0.178
R-free	0.21020
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5j4l
RMSD bond length	0.010
RMSD bond angle	1.090
Data reduction software	XDS
Data scaling software	SCALA (3.3.20)
Phasing software	PHASER
Refinement software	BUSTER (2.10.0)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	40.390	40.390	1.770
High resolution limit [Å]	1.730	7.740	1.730
Rmerge		0.040	1.255
Rmeas	0.101	0.052	1.433
Rpim	0.035	0.021	0.502
Total number of observations	182953
Number of reflections	23054	485	3136
<I/σ(I)>	15.2	12.7	0.6
Completeness [%]	99.6	98.4	98.6
Redundancy	7.9	5.6	7.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	6.5	298	20% PEG8000, 0.08 M Na Cacodylate pH 6.5, 0.16M Ca acetate, 18% glycerol