6L9S

Crystal structure of Na-dithionite reduced auracyanin from photosynthetic bacterium Roseiflexus castenholzii

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL19U1
Synchrotron site	SSRF
Beamline	BL19U1
Temperature [K]	100
Detector technology	CCD
Collection date	2019-05-24
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.97853
Spacegroup name	P 2 21 21
Unit cell lengths	30.989, 57.420, 65.040
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	43.080 - 2.000
R-factor	0.1793
Rwork	0.177
R-free	0.21870
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6kol
RMSD bond length	0.004
RMSD bond angle	0.923
Data reduction software	HKL-3000
Data scaling software	SCALA
Phasing software	PHASER
Refinement software	REFMAC (5.8.0222)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	43.080	2.030
High resolution limit [Å]	2.000	2.000
Rmeas	0.099	0.382
Rpim	0.040	0.158
Number of reflections	8318	396
<I/σ(I)>	15.23	4.2
Completeness [%]	99.9	99
Redundancy	6.1	5.6
CC(1/2)	0.991	0.941

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8	289	1.3M Sodium citrate, 0.05M Tris-Cl, adding 0.3M Na-dithionite in the crystal drop of air-oxidized auracyanin to obtain the reduced crystals