5AUN

Crystal structure of the HypAB-Ni complex

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PHOTON FACTORY BEAMLINE BL-1A
Synchrotron site	Photon Factory
Beamline	BL-1A
Temperature [K]	100
Detector technology	PIXEL
Collection date	2013-12-13
Detector	DECTRIS PILATUS 2M-F
Wavelength(s)	1.1000
Spacegroup name	P 21 21 2
Unit cell lengths	74.720, 82.744, 65.128
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	37.360 - 1.630
R-factor	0.1821
Rwork	0.180
R-free	0.21310
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3A43 and 3VX3
RMSD bond length	0.007
RMSD bond angle	0.907
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	MOLREP
Refinement software	PHENIX ((phenix.refine: 1.9_1692))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.660
High resolution limit [Å]	1.630	4.420	1.630
Rmerge	0.085	0.050
Rmeas	0.090	0.054
Rpim	0.038	0.021	0.531
Total number of observations	316919
Number of reflections	101768
<I/σ(I)>	6.1
Completeness [%]	99.8	99.9	97.5
Redundancy	6.2	6.5	4.5
CC(1/2)		0.997	0.504

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	6.2	293	Magnesium chloride, PEG3350