6II1

Crystal Structure Analysis of CO form hemoglobin from Bos taurus

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PHOTON FACTORY BEAMLINE AR-NW12A
Synchrotron site	Photon Factory
Beamline	AR-NW12A
Temperature [K]	100
Detector technology	CCD
Collection date	2017-11-21
Detector	ADSC QUANTUM 270
Wavelength(s)	1.0000
Spacegroup name	P 21 21 21
Unit cell lengths	63.560, 76.283, 109.789
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.830 - 1.340
R-factor	0.138
Rwork	0.137
R-free	0.17530
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6ihx
RMSD bond length	0.010
RMSD bond angle	1.465
Data reduction software	XDS (Jun 1, 2017)
Data scaling software	Aimless (0.5.31)
Phasing software	PHASER (2.8.1)
Refinement software	REFMAC (5.8.0230)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	48.830	48.830	1.360
High resolution limit [Å]	1.340	7.340	1.340
Rmerge	0.076	0.046	1.517
Rmeas	0.079	0.049	1.572
Rpim	0.021	0.015	0.409
Number of reflections	120044	727	5862
<I/σ(I)>	20.3
Completeness [%]	99.8	85.8	99.6
Redundancy	14.5	10	14.4
CC(1/2)	0.999	0.996	0.694

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	COUNTER-DIFFUSION	6.8	293	25% PEG3,350 0.2 M MgCl2 0.2 M KCl 0.2 M NaCl 0.1 M HEPES pH6.8