7L3U

Crystal structure of I107E F33Y CuB myoglobin (I107E F33Y L29H F43H sperm whale myoglobin)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-G
Synchrotron site	APS
Beamline	21-ID-G
Temperature [K]	80
Detector technology	CCD
Collection date	2013-06-04
Detector	RAYONIX MX-300
Wavelength(s)	0.9786
Spacegroup name	P 21 21 21
Unit cell lengths	39.670, 47.873, 77.876
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	20.490 - 1.470
R-factor	0.2026
Rwork	0.201
R-free	0.23400
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4fwx
RMSD bond length	0.015
RMSD bond angle	1.921
Data reduction software	HKL-2000 (2.3.1)
Data scaling software	HKL-2000 (2.3.1)
Phasing software	PHENIX (1.8.2_1309)
Refinement software	PHENIX (1.19rc7_4070)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.510
High resolution limit [Å]	1.470	4.020	1.470
Rmerge	0.047	0.033	0.534
Number of reflections	25784	1394	1268
<I/σ(I)>	12
Completeness [%]	99.8	97.5	99.9
Redundancy	3.8	3.4	3.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.6	277	1.5-2.0 mM protein in 20 mM tris sulfate pH 8.0 buffer, mixed 1:1 with crystallization solution composed of 100 mM tris sulfate pH 8.6, 200 mM sodium acetate, and 30% w/v PEG 10000, to yield a final volume of 150-200uL; this was equilibrated against 30mL of same crystalization solution.