5VRT

Nonheme Iron Replacement in a Biosynthetic Nitric Oxide Reductase Model Performing O2 Reduction to Water: Co-bound FeBMb

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	2015-06-11
Detector	RAYONIX MX325HE
Wavelength(s)	1.2
Spacegroup name	P 21 21 21
Unit cell lengths	39.657, 47.328, 76.056
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	35.164 - 1.995
R-factor	0.1915
Rwork	0.189
R-free	0.23910
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3k9z
RMSD bond length	0.005
RMSD bond angle	1.377
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Refinement software	PHENIX (1.9_1692)

Data quality characteristics

	Overall
Low resolution limit [Å]	50.000
High resolution limit [Å]	1.995
Number of reflections	14401
<I/σ(I)>	19.36
Completeness [%]	99.3
Redundancy	4.2
CC(1/2)	0.703

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION		277	1.5 mM protein solution in 20 mM potassium phosphate pH 7 mixed 1:1 with well buffer (0.2 M sodium acetate trihydrate, 0.1 M sodium 2-(N-morpholino)ethansulfonate (MES) pH 6.5 and 30% w/v PEG 10,000)