7ZSF

Structure of Orange Carotenoid Protein with canthaxanthin bound

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I03
Synchrotron site	Diamond
Beamline	I03
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-07-04
Detector	DECTRIS EIGER2 XE 16M
Wavelength(s)	0.9796
Spacegroup name	P 32 2 1
Unit cell lengths	82.569, 82.569, 87.365
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	55.396 - 1.360
Rwork	0.189
R-free	0.21790
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4xb5
RMSD bond length	0.012
RMSD bond angle	1.957
Data reduction software	DIALS
Data scaling software	DIALS
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	87.290	3.070	1.400
High resolution limit [Å]	1.360	2.890	1.360
Rmerge	0.075	0.413	3.543
Rmeas	0.079	0.429	3.480
Rpim	0.025	0.111	0.779
Number of reflections	74252	14952	5438
<I/σ(I)>	17.1	4.8	1.1
Completeness [%]	100.0	93.6	100
Redundancy	19.9		19.9
CC(1/2)		0.963	0.519

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	4.5	293	100 mM sodium acetate pH 4.5, 10 % poly-ethylene glycol 20,000, 3 % glycerol
1	VAPOR DIFFUSION, SITTING DROP	4.5	293	100 mM sodium acetate pH 4.5, 10 % poly-ethylene glycol 20,000, 3 % glycerol
1	VAPOR DIFFUSION, SITTING DROP	4.5	293	100 mM sodium acetate pH 4.5, 10 % poly-ethylene glycol 20,000, 3 % glycerol