5VJS

De Novo Photosynthetic Reaction Center Protein Equipped with Heme B, a synthetic Zn porphyrin, and Zn(II) cations

Experimental procedure

Experimental method	MAD
Source type	SYNCHROTRON
Source details	NSLS BEAMLINE X6A
Synchrotron site	NSLS
Beamline	X6A
Temperature [K]	100
Detector technology	CCD
Collection date	2013-11-20
Detector	ADSC QUANTUM 270
Wavelength(s)	1.0781, 1.2824, 1.2831
Spacegroup name	P 41 21 2
Unit cell lengths	43.749, 43.749, 245.737
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	61.430 - 2.000
R-factor	0.2366
Rwork	0.234
R-free	0.27790
Structure solution method	MAD
RMSD bond length	0.018
RMSD bond angle	1.829
Data reduction software	XDS (VERSION March 30, 2013)
Data scaling software	XSCALE (VERSION July 4, 2012 BUILT=20130706)
Phasing software	AutoSol
Refinement software	REFMAC (5.8.0131)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	61.430	61.430	2.050
High resolution limit [Å]	2.000	8.940	2.000
Rmerge	0.085	0.027	0.970
Rmeas	0.091	0.030	1.041
Number of reflections	17105	239	1194
<I/σ(I)>	16.8	49.61	2.52
Completeness [%]	99.4	95.2	98.8
Redundancy	7.603	5.77	7.409
CC(1/2)	0.999	1.000	0.888

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	4.4	277	3.4 M NaCl, 100 mM Na acetate