5VJT

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

Experimental procedure

Experimental method	SINGLE WAVELENGTH
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
Spacegroup name	P 41 21 2
Unit cell lengths	43.747, 43.747, 245.522
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	41.210 - 1.450
R-factor	0.2034
Rwork	0.202
R-free	0.23560
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.031
RMSD bond angle	2.236
Data reduction software	XDS (VERSION March 30, 2013)
Data scaling software	XSCALE (VERSION July 4, 2012 BUILT=20130706)
Phasing software	PHASER
Refinement software	REFMAC (5.8.0131)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	41.210	41.210	1.490
High resolution limit [Å]	1.450	6.490	1.450
Rmerge	0.099	0.026	1.337
Rmeas	0.105	0.028	1.484
Number of reflections	43568	605	3025
<I/σ(I)>	15.3	59.81	1.26
Completeness [%]	99.7	98.5	96.1
Redundancy	8.779	6.929	5.225
CC(1/2)	0.999	1.000	0.684

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	4.5	277	2.7 M NaCl, 100 mM Na acetate