7S6E

Crystal structure of UrtA from Synechococcus CC9311 in complex with urea and calcium

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I23
Synchrotron site	Diamond
Beamline	I23
Temperature [K]	50
Detector technology	PIXEL
Collection date	2020-06-26
Detector	DECTRIS PILATUS 12M
Wavelength(s)	3.0240, 3.3509, 4.2753, 4.7686
Spacegroup name	P 21 21 21
Unit cell lengths	49.760, 117.120, 123.460
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	85.114 - 1.973
Rwork	0.147
R-free	0.17370
Structure solution method	SAD
RMSD bond length	0.012
RMSD bond angle	1.640
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	CRANK2
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	85.114	84.970	2.020
High resolution limit [Å]	1.970	9.040	1.970
Rmerge	0.076	0.042	0.295
Rmeas	0.080	0.043	0.343
Rpim	0.026	0.012	0.172
Number of reflections	49942	630	2550
<I/σ(I)>	22.8
Completeness [%]	93.3
Redundancy	15.6	22	6.7
CC(1/2)	0.999	0.999	0.945

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		295	0.062 M MES; 0.038 imidazole, pH 6.5, 0.03M MgCl2, 0.03M CaCl2.2H2O, 12.5% w/v PEG 1000, 12.5% w/v PEG 3350, 12.5% v/v MPD