5VJU

De Novo Photosynthetic Reaction Center Protein Variant Equipped with His-Tyr H-bond, Heme B, and Cd(II) ions

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	100
Detector technology	CCD
Collection date	2015-12-07
Detector	RIGAKU SATURN 944+
Wavelength(s)	1.54178
Spacegroup name	P 1 21 1
Unit cell lengths	44.485, 25.876, 73.708
Unit cell angles	90.00, 103.64, 90.00

Refinement procedure

Resolution	71.630 - 2.080
R-factor	0.1869
Rwork	0.183
R-free	0.24340
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.015
RMSD bond angle	1.782
Data reduction software	XDS (VERSION Oct 15, 2015)
Data scaling software	XSCALE (VERSION Oct 15, 2015 BUILT=20151015)
Phasing software	MOLREP (11.4.03)
Refinement software	REFMAC (5.8.0131)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	71.630	71.630	2.070
High resolution limit [Å]	2.020	9.040	2.020
Rmerge	0.051	0.039	0.101
Rmeas	0.055	0.042	0.120
Number of reflections	10744	141	562
<I/σ(I)>	25.98	38.11	9.46
Completeness [%]	97.3	96.6	71
Redundancy	6.705	5.83	3.347
CC(1/2)	0.999	0.999	0.983

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	4.6	277	24% w/v PEG 1500, 70 mM CdCl2, 100 mM Na acetate