5T2K

Geobacillus stearothermophilus HemQ with Manganese-Coproporphyrin III

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL14-1
Synchrotron site	SSRL
Beamline	BL14-1
Temperature [K]	100
Detector technology	CCD
Collection date	2016-06-26
Detector	MARMOSAIC 325 mm CCD
Wavelength(s)	1.0
Spacegroup name	C 1 2 1
Unit cell lengths	131.016, 93.458, 132.543
Unit cell angles	90.00, 105.31, 90.00

Refinement procedure

Resolution	38.400 - 1.800
R-factor	0.1548
Rwork	0.154
R-free	0.17610
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1t0t
RMSD bond length	0.009
RMSD bond angle	1.696
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX ((1.10.1_2155: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	38.400	1.830
High resolution limit [Å]	1.800	1.800
Rmerge	0.057	0.514
Number of reflections	142652
<I/σ(I)>	13	2.1
Completeness [%]	99.3	86.7
Redundancy	3.5	3.3
CC(1/2)	0.998	0.824

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	293	0.1 M HEPES pH 7.5, 0.05 M cadmium sulfate, 0.8-1.2 M sodium acetate