1FN3

CRYSTAL STRUCTURE OF NICKEL RECONSTITUTED HEMOGLOBIN-A CASE FOR PERMANENT, T-STATE HEMOGLOBIN

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Temperature [K]	293
Detector technology	IMAGE PLATE
Collection date	1999-10-05
Detector	MARRESEARCH
Spacegroup name	P 21 21 2
Unit cell lengths	95.520, 96.138, 65.190
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	8.000 - 2.500 *
R-factor	0.244
Rwork	0.242
R-free	0.32400
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1thb
RMSD bond length	0.017 *
RMSD bond angle	2.241 *
Data reduction software	AUTOMAR
Data scaling software	XDS
Phasing software	X-PLOR
Refinement software	X-PLOR

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	19.800 *	2.600
High resolution limit [Å]	2.500 *	2.480
Rmerge	0.155	0.755
Total number of observations	75819 *
Number of reflections	19946
<I/σ(I)>	3.04	0.07
Completeness [%]	91.4	71.5
Redundancy	3.8	2.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Batch method *	7.2		pH 7.20

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	1	PEG8000	15 (%(w/v))
2	1	1	Hb solution	4 (%)