4PQB

A sperm whale myoglobin double mutant L29E/F43H Mb with a non-native bis-His (His64/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	2013-04-08
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.9793
Spacegroup name	P 21 21 21
Unit cell lengths	33.968, 60.898, 75.356
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.360 - 1.942
R-factor	0.1855
Rwork	0.182
R-free	0.21880
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4it8
RMSD bond length	0.009
RMSD bond angle	1.169
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX ((phenix.refine: 1.7.1_743))

Data quality characteristics

	Overall
Low resolution limit [Å]	47.360
High resolution limit [Å]	1.940
Rmerge	0.100
Number of reflections	11952
Completeness [%]	98.9
Redundancy	5.8

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