1JWN

Crystal Structure of Scapharca inaequivalvis HbI, I114F Mutant Ligated to Carbon Monoxide.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU RU200
Temperature [K]	296
Detector technology	IMAGE PLATE
Collection date	2000-02-13
Detector	RIGAKU RAXIS II
Spacegroup name	P 1 21 1
Unit cell lengths	83.680, 44.140, 87.280
Unit cell angles	90.00, 115.42, 90.00

Refinement procedure

Resolution	29.500 - 2.100
R-factor	0.211
Rwork	0.211
R-free	0.24700
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.005
RMSD bond angle	1.000
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	CNS
Refinement software	CNS

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	40.000	2.180
High resolution limit [Å]	2.100	2.100
Rmerge	0.092 *	0.215
Number of reflections	30296 *
<I/σ(I)>	8.6	3.9
Completeness [%]	88.6	78.5
Redundancy	2.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Batch method *	7.5	296	Royer Jr., W.E., (1994) J.Mol.Biol., 235, 657. *
1	Batch method *	7.5	296	Royer Jr., W.E., (1994) J.Mol.Biol., 235, 657. *

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	1	hemoglobin	18-20 (mg/ml)
2	1	1	phosphate	2.1-2.3 (M)