1IT3

Hagfish CO ligand hemoglobin

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SPRING-8 BEAMLINE BL44B2
Synchrotron site	SPring-8
Beamline	BL44B2
Temperature [K]	100
Detector technology	CCD
Collection date	2000-10-23
Detector	MARRESEARCH
Wavelength(s)	1.0
Spacegroup name	P 1 21 1
Unit cell lengths	44.973, 150.636, 51.943
Unit cell angles	90.00, 106.37, 90.00

Refinement procedure

Resolution	20.000 - 2.100
R-factor	0.195 *
Rwork	0.196
R-free	0.28300 *
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1f5o
RMSD bond length	0.008
RMSD bond angle	1.100
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	X-PLOR
Refinement software	X-PLOR (3.851)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	20.000	2.180
High resolution limit [Å]	2.100	2.100
Rmerge	0.070 *	0.181
Total number of observations	73549 *
Number of reflections	32410
<I/σ(I)>	10.9
Completeness [%]	83.2 *	63.9
Redundancy	2.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Batch method *	6.5	27 *	PEG 4000, Tris-Buffer, pH 6.5, SMALL TUBES, temperature 298K

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	1	PEG4000	21 (%)
2	1	1	glycerol	10 (%)
3	1	1	Bis-Tris-HCl	50 (mM)	pH6.5
4	1	1	2-mercaptoethanol	0.020 (mM)
5	1	1		100 (mM)
6	1	1	protein	1.5 (%)