7VOS

High-resolution neutron and X-ray joint refined structure of high-potential iron-sulfur protein in the oxidized state

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PHOTON FACTORY BEAMLINE BL-5A
Synchrotron site	Photon Factory
Beamline	BL-5A
Temperature [K]	100
Detector technology	CCD
Collection date	2014-06-10
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.7500
Spacegroup name	P 21 21 21
Unit cell lengths	46.334, 58.855, 23.548
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	15.070 - 1.200
R-factor	0.154
Rwork	0.154
R-free	0.16800
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5wqq
Data scaling software	SCALA
Phasing software	MOLREP
Refinement software	PHENIX (1.19.2_4158)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	1.240	0.670
High resolution limit [Å]	0.660	1.200	0.660
Rmerge	0.059	0.400	0.272
Number of reflections	117107	4383	5461
<I/σ(I)>	45.4	2.1	4.5
Completeness [%]	96.3	84.4	91
Redundancy	7.4	2.5	4.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	4.5	293	1.8M ammonium sulfate, 0.1M Na citrate buffer
1	VAPOR DIFFUSION, SITTING DROP	4.5	293	1.8M ammonium sulfate, 0.1M Na citrate buffer