4FWX

Aquoferric F33Y CuB myoglobin (F33Y L29H F43H sperm whale myoglobin)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS BEAMLINE X26C
Synchrotron site	NSLS
Beamline	X26C
Temperature [K]	77
Detector technology	CCD
Collection date	2010-08-12
Detector	ADSC QUANTUM 315
Wavelength(s)	1.0000
Spacegroup name	P 21 21 21
Unit cell lengths	39.219, 47.718, 77.089
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	40.570 - 1.900
R-factor	0.21332
Rwork	0.211
R-free	0.26642
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4fwz
RMSD bond length	0.018
RMSD bond angle	3.194
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	MOLREP
Refinement software	REFMAC

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.930
High resolution limit [Å]	1.900	1.900
Rmerge	0.118	0.575
Number of reflections	12106
<I/σ(I)>	35.9	4.7
Completeness [%]	99.4	100

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	277	F33Y-CuBMb (1.0 mM) in 100 mM tris pH 8, (pH adjusted H2SO4), was mixed 1:3 with well buffer (0.1 M sodium cacodylate pH 6.5, 0.2 M sodium acetate trihydrate with 30% w/v polyethylene glycol 8000) using the hanging drop method with 300 uL well buffer in the well of the crystallization tray, VAPOR DIFFUSION, HANGING DROP, temperature 277K