6G5A

Heme-carbene complex in myoglobin H64V/V68A containing an N-methylhistidine as the proximal ligand, 1.48 angstrom resolution

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X06SA
Synchrotron site	SLS
Beamline	X06SA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-09-02
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.0000
Spacegroup name	P 21 21 21
Unit cell lengths	39.873, 47.981, 77.426
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	40.785 - 1.483
R-factor	0.1909
Rwork	0.189
R-free	0.23720
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6f17
RMSD bond length	0.011
RMSD bond angle	1.020
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX ((1.11.1_2575: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.570
High resolution limit [Å]	1.480	1.480
Rmerge	0.071	1.090
Number of reflections	25229	7585
<I/σ(I)>	0.84	8.57
Completeness [%]	99.2	99
Redundancy	3.4	3.4
CC(1/2)	0.998	0.356

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	0.1 M SPG buffer at pH 6.8-7.2 containing 28-32% (w/v) PEG1500