4NS2

Crystal structure of Horse heart ferric myoglobin; D44K/D60K/E85K mutant

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	2013-10-11
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	1.078
Spacegroup name	P 1 21 1
Unit cell lengths	42.820, 30.360, 56.990
Unit cell angles	90.00, 97.36, 90.00

Refinement procedure

Resolution	28.260 - 1.180
R-factor	0.1709
Rwork	0.170
R-free	0.19420
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1ymb
RMSD bond length	0.006
RMSD bond angle	1.087
Data reduction software	xia2
Data scaling software	xia2
Phasing software	PHENIX
Refinement software	PHENIX ((phenix.refine: 1.8.4_1496))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	30.360	30.360	1.210
High resolution limit [Å]	1.180	5.280	1.180
Rmerge	0.085	0.063	0.702
Number of reflections	47934
<I/σ(I)>	14.2	42.2	2
Completeness [%]	99.5	99.4	98.1
Redundancy	4	6.7	3.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	293	3.3 M ammonium sulfate, 0.1 M Tris pH 7.0, VAPOR DIFFUSION, HANGING DROP, temperature 293K