4TWU

Horse heart myoglobin mutant (D44K/D60K/E85K) with Zn-deuteroporphyrin IX

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-D
Synchrotron site	APS
Beamline	21-ID-D
Temperature [K]	100
Detector technology	CCD
Collection date	2014-06-09
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	0.97872
Spacegroup name	P 1 21 1
Unit cell lengths	42.660, 30.350, 56.940
Unit cell angles	90.00, 98.42, 90.00

Refinement procedure

Resolution	21.900 - 1.080
R-factor	0.164
Rwork	0.163
R-free	0.18540
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4ns2
RMSD bond length	0.006
RMSD bond angle	1.241
Data scaling software	XDS
Phasing software	PHASER
Refinement software	REFMAC (5.8.0069)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	21.900		1.110
High resolution limit [Å]	1.080	4.830	1.080
Rmerge	0.090	0.072	0.572
Rmeas	0.101	0.083	0.668
Total number of observations	297036
Number of reflections	59805	683	3370
<I/σ(I)>	9.98	17.91	2.22
Completeness [%]	96.1	89.8	74.3
Redundancy	5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	293	0.1 M Tris/HCl, 3.2 M ammonium sulfate