6HK2

Crystal structure of ferric R-state human methemoglobin bound to maleimide-deferoxamine bifunctional chelator (DFO)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ELETTRA BEAMLINE 5.2R
Synchrotron site	ELETTRA
Beamline	5.2R
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-12-12
Detector	DECTRIS PILATUS 2M
Wavelength(s)	1.0
Spacegroup name	P 21 21 21
Unit cell lengths	54.807, 62.863, 153.594
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.690 - 1.550
R-factor	0.16882
Rwork	0.167
R-free	0.21178
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3p5q
RMSD bond length	0.011
RMSD bond angle	1.744
Data reduction software	XDS
Data scaling software	XDS
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0232)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	76.800	1.640
High resolution limit [Å]	1.550	1.550
Rmeas		0.550
Number of reflections	139941	18776
<I/σ(I)>	25.9	2.01
Completeness [%]	94.2	78
Redundancy	4	2.9
CC(1/2)		0.870

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	BATCH MODE	5.8	293	2.4 M (NH4)2SO4, 0.23 M (NH4)2HPO4, 0.07 M (NH4)H2PO4