7JFZ

Structure of Urocanate hydratase from Legionella pneumophila bound to NAD

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-F
Synchrotron site	APS
Beamline	21-ID-F
Temperature [K]	100
Detector technology	CCD
Collection date	2019-02-20
Detector	RAYONIX MX-300
Wavelength(s)	0.97872
Spacegroup name	C 2 2 21
Unit cell lengths	73.190, 125.120, 142.160
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	37.910 - 1.700
R-factor	0.1557
Rwork	0.155
R-free	0.17790
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	internal apo structure
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	MOLREP
Refinement software	PHENIX (1.18.2_3874)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	37.910	37.910	1.740
High resolution limit [Å]	1.700	7.600	1.700
Rmerge	0.042	0.024	0.593
Rmeas	0.043	0.025	0.632
Total number of observations	1297200
Number of reflections	71884	901	5268
<I/σ(I)>	39.25	113.82	3.24
Completeness [%]	99.9	98.7	99.9
Redundancy	18.046	25.353	8.527
CC(1/2)	1.000	0.999	0.912

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		290	JCSG+ screen: 15% PEG 3350, 100mM succinic acid / NaOH pH 7.0. LepnA.19522.a.B1.PW38395 at 25.57mg/ml, 1 hr. soak with 5mM histidine; cryo: 25% ethylene glycol; tray 297183; puck bbh6-11