6HIT

The crystal structure of haemoglobin from Atlantic cod

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID23-1
Synchrotron site	ESRF
Beamline	ID23-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-09-19
Detector	DECTRIS PILATUS3 X 6M
Wavelength(s)	0.91840
Spacegroup name	P 21 21 21
Unit cell lengths	62.691, 103.257, 199.352
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.000 - 2.500
R-factor	0.2356
Rwork	0.232
R-free	0.30130
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	homology model
RMSD bond length	0.013
RMSD bond angle	1.607
Data reduction software	XDS
Data scaling software	Aimless (0.5.26)
Phasing software	PHASER (2.5.5)
Refinement software	REFMAC (5.8.0158)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	47.200	2.590
High resolution limit [Å]	2.500	9.680	2.500
Rmerge	0.088	0.035	0.809
Rmeas	0.100	0.040	0.917
Rpim	0.046	0.019	0.419
Number of reflections	45021	813	4302
<I/σ(I)>	10.6
Completeness [%]	98.8	91.8	97.3
Redundancy	4.4	3.8	4.4
CC(1/2)	0.997	0.997	0.597

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	298	0.1 M Bicine, pH 8.5, 12% PEGMME 5K