3PI3

Crystallographic Structure of HbII-oxy from Lucina pectinata at pH 5.0

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE BM16
Synchrotron site	ESRF
Beamline	BM16
Temperature [K]	100
Detector technology	CCD
Collection date	2007-10-06
Detector	ADSC QUANTUM 210
Wavelength(s)	0.88506
Spacegroup name	P 42 21 2
Unit cell lengths	73.973, 73.973, 153.194
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	20.000 - 1.950
R-factor	0.1767
Rwork	0.175
R-free	0.21070
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2olp
RMSD bond length	0.010
RMSD bond angle	1.112
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	MOLREP
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	20.000	20.000	2.020
High resolution limit [Å]	1.950	4.190	1.950
Rmerge	0.138	0.128	0.422
Number of reflections	31837
<I/σ(I)>	15.4
Completeness [%]	99.9	98.8	100
Redundancy	10.4	10.7	9.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Capillary Counterdiffusion	5	293	Sodium Formate, pH 5.0, Capillary Counterdiffusion, temperature 293.0K