6OTD

Globin sensor domain of AfGcHK in monomeric form, with imidazole

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	2015-11-27
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.97
Spacegroup name	P 61 2 2
Unit cell lengths	69.440, 69.440, 113.364
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	41.250 - 1.800
R-factor	0.18588
Rwork	0.182
R-free	0.23100
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5ohf
RMSD bond length	0.017
RMSD bond angle	1.700
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	41.250	1.840
High resolution limit [Å]	1.800	1.800
Rmerge	0.073	1.320
Rpim	0.028	0.506
Number of reflections	15414	902
<I/σ(I)>	18.3
Completeness [%]	99.2	99.9
Redundancy	13.9	14.2
CC(1/2)	0.999	0.703

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	294	C4 Morpheus condition (0.09M NPS ligand stock (NaNO3, Na2HPO4, (NH4)2SO4), 0.1M buffer system pH 6.5 (imidazole, MES) and 37.5% precipitant stock MPD_P1K_P3350 (MPD, PEG 1000 and PEG 3350)