8D9P

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

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	100
Detector technology	CCD
Collection date	2014-09-23
Detector	RIGAKU SATURN 944+
Wavelength(s)	1.54178
Spacegroup name	P 41 21 2
Unit cell lengths	44.968, 44.968, 238.295
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	23.250 - 1.900
R-factor	0.22014
Rwork	0.219
R-free	0.24336
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5vjs
RMSD bond length	0.005
RMSD bond angle	0.943
Data reduction software	XDS
Data scaling software	XSCALE (VERSION January 10, 2014 BUILT=20140307)
Phasing software	PHASER
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	23.250	1.950
High resolution limit [Å]	1.900	1.900
Rmerge	0.089
Rmeas	0.093
Number of reflections	20059	1271
<I/σ(I)>	22.22	1.66
Completeness [%]	98.4	86.6
Redundancy	12.6
CC(1/2)	0.999	0.619

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.9	277	1.2 M Li2SO4, 0.5 M (NH4)2SO4, 150 mM Na citrate, pH 5.9 Cryoprotectant: 28% glycerol, 1.25 M Li2SO4, 0.5 M (NH4)2SO4, 100 mM Na citrate, pH 5.85