8S6R

RosC-8.demethyl-8-amino-riboflavin complex

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X10SA
Synchrotron site	SLS
Beamline	X10SA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-02-02
Detector	DECTRIS EIGER2 X 16M
Wavelength(s)	1.0
Spacegroup name	P 21 21 21
Unit cell lengths	58.780, 81.420, 89.350
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	32.590 - 1.250
R-factor	0.1895
Rwork	0.189
R-free	0.20850
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.011
RMSD bond angle	1.187
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX ((1.20.1_4487: ???))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.300
High resolution limit [Å]	1.250	12.000	1.250
Rmerge	0.052	0.029	1.541
Rmeas	0.054	0.030	1.732
Number of reflections	117944	169	12023
<I/σ(I)>	19.7
Completeness [%]	99.1
Redundancy	11.2
CC(1/2)	1.000	1.000	0.474

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	5	293	PEG 1500, TGB