4PQ6

A sperm whale myoglobin single mutant L29E Mb with native His93 coordination

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL17U
Synchrotron site	SSRF
Beamline	BL17U
Temperature [K]	100
Detector technology	CCD
Collection date	2013-12-09
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.9793
Spacegroup name	P 21 21 21
Unit cell lengths	39.866, 48.640, 78.694
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	30.591 - 1.450
R-factor	0.1856
Rwork	0.184
R-free	0.20690
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4it8
RMSD bond length	0.006
RMSD bond angle	1.015
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASES
Refinement software	PHENIX ((phenix.refine: 1.7.1_743))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	1.890	1.480
High resolution limit [Å]	1.450	1.830	1.450
Number of reflections	27042
Completeness [%]	51.8	99.6	99.9
Redundancy	7.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	277	0.2 M Sodium acetate trihydrate, 0.1 M Sodium cacodylate trihydrate, 30% w/v Polyethylene glycol 8,000, pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 277K, temperature 277.0K
1	VAPOR DIFFUSION, HANGING DROP	6.5	277	0.2 M Sodium acetate trihydrate, 0.1 M Sodium cacodylate trihydrate, 30% w/v Polyethylene glycol 8,000, pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 277K, temperature 277.0K