8OMZ

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

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PETRA III, EMBL c/o DESY BEAMLINE P13 (MX1)
Synchrotron site	PETRA III, EMBL c/o DESY
Beamline	P13 (MX1)
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-10-30
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.98
Spacegroup name	P 1 21 1
Unit cell lengths	87.140, 118.110, 94.930
Unit cell angles	90.00, 100.42, 90.00

Refinement procedure

Resolution	29.530 - 3.500
R-factor	0.2417
Rwork	0.241
R-free	0.25990
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5xls 1zvh
RMSD bond length	0.001
RMSD bond angle	0.387
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHENIX (1.17.1-3660-000)
Refinement software	PHENIX (1.17.1-3660-000)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	29.530	15.650	3.590
High resolution limit [Å]	3.500	11.070	3.500
Rmerge	0.069	0.031	0.654
Rmeas	0.072	0.032	0.681
Number of reflections	23921	502	1755
<I/σ(I)>	20.67	49.92	4.64
Completeness [%]	99.7	100	99.9
Redundancy	13.583	11.606	13.322
CC(1/2)	1.000	1.000	0.984

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.4	291	50 mM Tris, 50 mM magnesium acetate, 34% PEG400, 0.1% benzamidine hydrochloride