8OO1

Wide inward-open liganded UraA in complex with a conformation-selective synthetic nanobody

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X06DA
Synchrotron site	SLS
Beamline	X06DA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-02-22
Detector	DECTRIS PILATUS 2M-F
Wavelength(s)	1.0
Spacegroup name	P 1 21 1
Unit cell lengths	86.250, 116.820, 94.300
Unit cell angles	90.00, 100.48, 90.00

Refinement procedure

Resolution	49.420 - 3.700
R-factor	0.2724
Rwork	0.271
R-free	0.29440
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.002
RMSD bond angle	0.453
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHENIX (1.17.1_3660)
Refinement software	PHENIX (1.17.1_3660)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	49.420	13.480	3.090
High resolution limit [Å]	3.010	9.530	3.010
Rmerge	0.159	0.041	0.322
Rmeas	0.172	0.044	0.350
Number of reflections	23194	758	84
<I/σ(I)>	10.14
Completeness [%]	63.6
Redundancy	6.8
CC(1/2)	0.998	0.999	0.958

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.4	291	50 mM Tris, 50 mM magnesium acetate, 0.1% Benzamidine, 40% (v/v) PEG400, 1 mM uracil