5HAV

Sperm whale myoglobin mutant L29H F33Y F43H (F33Y CuBMb) with oxygen bound

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 14-BM-C
Synchrotron site	APS
Beamline	14-BM-C
Temperature [K]	100
Detector technology	CCD
Collection date	2014-11-15
Detector	ADSC QUANTUM 315
Wavelength(s)	0.9787
Spacegroup name	P 21 21 21
Unit cell lengths	39.632, 47.609, 76.534
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	23.832 - 1.268
R-factor	0.1476
Rwork	0.146
R-free	0.17800
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	4fwx
RMSD bond length	0.017
RMSD bond angle	2.097
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Refinement software	PHENIX (phenix.refine: 1.9_1692)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.290
High resolution limit [Å]	1.268	3.450	1.268
Rmerge	0.039	0.032	0.329
Rmeas	0.044	0.037	0.404
Rpim	0.020	0.017	0.229
Total number of observations	171512
Number of reflections	39055
<I/σ(I)>	17.9
Completeness [%]	99.6	99.3	94.8
Redundancy	4.4	4.2	2.6
CC(1/2)		0.997	0.856

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		277	Crystallization solution: 30% PEG 10000, 200 mM sodium acetate, 100 mM sodium MES ph 6.75 Protein solution: 1 mM protein, 20 mM Tris sulfate ph 8.0, Solutions mixed 1:1 at 200uL final volume and equilibrated by sitting drop vapor diffusion against 30 mL of crystallization solution in the dark