7S6F

Crystal structure of UrtA1 from Synechococcus WH8102 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	2020-02-27
Detector	DECTRIS PILATUS 12M
Wavelength(s)	2.7552
Spacegroup name	P 21 2 21
Unit cell lengths	47.510, 71.390, 120.460
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	71.492 - 1.800
Rwork	0.159
R-free	0.19030
Structure solution method	SAD
RMSD bond length	0.010
RMSD bond angle	1.612
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]	120.460	120.460	1.840
High resolution limit [Å]	1.800	9.000	1.800
Rmerge	0.156	0.093	2.902
Rmeas	0.160	0.095	3.139
Rpim	0.032	0.016	1.122
Number of reflections	35399	20622	21352
<I/σ(I)>	18
Completeness [%]	91.3	99.9	76
Redundancy	38.4	53	12.5
CC(1/2)	0.999	0.999	0.161

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	295	0.05 M Sodium Hepes: MOPS pH 7.5, 0.03 MgCl2, 0.03 CaCl2; 20 % PEG 500 MME; 10 % Peg 20000 Cryo: 30 % Ethylene Glycol