4TYX

Structure of aquoferric sperm whale myoglobin L29H/F33Y/F43H/S92A mutant

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS BEAMLINE X29A
Synchrotron site	NSLS
Beamline	X29A
Temperature [K]	100
Detector technology	CCD
Collection date	2014-05-05
Detector	ADSC QUANTUM 315r
Wavelength(s)	1.075
Spacegroup name	P 21 21 21
Unit cell lengths	39.467, 47.910, 76.854
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	40.657 - 1.640
R-factor	0.1604
Rwork	0.156
R-free	0.19750
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4fwx
RMSD bond length	0.017
RMSD bond angle	1.784
Data scaling software	SCALEPACK
Refinement software	PHENIX ((phenix.refine: 1.8.2_1309))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.700
High resolution limit [Å]	1.640	3.530	1.640
Rmerge	0.099	0.082	0.462
Total number of observations	278363
Number of reflections	18486
<I/σ(I)>	13.2
Completeness [%]	99.3	100	92.9
Redundancy	15.1	19.3	13.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		282	0.1M NaMES pH 6.57, 0.02M Tris sulfate pH 8, 0.2M NaOAc, 30% PEG 6K