6XTW

HumRadA33F in complex with peptidic inhibitor 6

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I02
Synchrotron site	Diamond
Beamline	I02
Temperature [K]	100
Detector technology	PIXEL
Collection date	2012-10-27
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.930000
Spacegroup name	P 31 2 1
Unit cell lengths	89.831, 89.831, 100.825
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	44.920 - 2.310
R-factor	0.1863
Rwork	0.184
R-free	0.22930
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5jec
RMSD bond length	0.007
RMSD bond angle	0.862
Data reduction software	XDS
Data scaling software	SCALA
Phasing software	PHASER
Refinement software	PHENIX (1.16_3549)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	100.825	2.430
High resolution limit [Å]	2.310	2.310
Rmerge	0.067	0.621
Rmeas	0.082	0.767
Rpim	0.036	0.435
Number of reflections	21180	16048
<I/σ(I)>	14.4	2.8
Completeness [%]	99.9	99.9
Redundancy	5.1	5.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	6.5	298	22% PEG3350, 0.1 M BisTris pH5.0, 0.2 M LiSO4