6BIG

Crystal structure of cobalt-substituted Synechocystis ACO

Experimental procedure

Experimental method	MAD
Source type	SYNCHROTRON
Source details	NSLS BEAMLINE X29A
Synchrotron site	NSLS
Beamline	X29A
Temperature [K]	100
Detector technology	CCD
Collection date	2017-06-02
Detector	ADSC QUANTUM 315r
Wavelength(s)	1.075, 1.6021, 1.6146
Spacegroup name	P 21 21 21
Unit cell lengths	118.074, 124.531, 202.608
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.390 - 2.210
R-factor	0.20917
Rwork	0.208
R-free	0.22932
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	4ou9
RMSD bond length	0.013
RMSD bond angle	1.550
Data reduction software	XDS
Data scaling software	XDS
Phasing software	REFMAC
Refinement software	REFMAC (5.8.0085)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.340
High resolution limit [Å]	2.210	2.210
Rmerge	0.102	1.806
Number of reflections	145134	21023
<I/σ(I)>	15.25	1.15
Completeness [%]	97.0	87.9
Redundancy	6.3	6
CC(1/2)	0.999	0.792

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6	281.15	0.1 M Bis-Tris pH 6, 0.2 M NaCl, 22% Sodium polyacrylate 2100