9DUJ

Crystal structure of RufO in complex with (Nle)RYLH

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS-II BEAMLINE 19-ID
Synchrotron site	NSLS-II
Beamline	19-ID
Temperature [K]	100
Detector technology	PIXEL
Collection date	2024-09-27
Detector	DECTRIS EIGER2 XE 9M
Wavelength(s)	0.97857
Spacegroup name	P 21 21 21
Unit cell lengths	56.258, 77.833, 89.178
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.580 - 1.510
R-factor	0.1646
Rwork	0.164
R-free	0.19080
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.005
RMSD bond angle	0.870
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	PHENIX
Refinement software	PHENIX (1.19.2_4158)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.540
High resolution limit [Å]	1.510	4.100	1.510
Rmerge	0.118	0.059	0.631
Rmeas	0.124	0.062	0.662
Rpim	0.035	0.017	0.199
Total number of observations	760297
Number of reflections	62065	3340	3051
<I/σ(I)>	9.5
Completeness [%]	100.0	99.8	100
Redundancy	12.3	12.1	10.5
CC(1/2)	0.995	0.998	0.925

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		279	20% (w/v) PEG 3000, 100 mM Tris base/HCl pH 7.0, 200 mM Calcium acetate