6KOL

Crystal structure of 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	2018-07-17
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.97893
Spacegroup name	P 2 21 21
Unit cell lengths	30.890, 57.912, 65.347
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	30.890 - 2.211
R-factor	0.1856
Rwork	0.180
R-free	0.23780
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2aan
RMSD bond length	0.007
RMSD bond angle	0.815
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	PHASER
Refinement software	PHENIX (1.11.1_2575)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.240
High resolution limit [Å]	2.200	2.200
Rmeas	0.080	0.215
Rpim	0.033	0.091
Number of reflections	6225	292
<I/σ(I)>	22.69
Completeness [%]	99.3	98.3
Redundancy	5.8	5.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8	289	1.3M Sodium citrate, 0.05M Tris-Cl