9S33

Crystal structure of inhibitor-bound Helicobacter pylori urease

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL9-2
Synchrotron site	SSRL
Beamline	BL9-2
Temperature [K]	100
Detector technology	CCD
Collection date	2017-04-09
Detector	MARMOSAIC 325 mm CCD
Wavelength(s)	1.000
Spacegroup name	P 21 2 21
Unit cell lengths	168.360, 181.970, 186.280
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	38.360 - 1.950
R-factor	0.1386
Rwork	0.137
R-free	0.17470
Structure solution method	MIR
RMSD bond length	0.006
RMSD bond angle	0.905
Data reduction software	HKL-3000
Data scaling software	Aimless (0.5.31)
Phasing software	PHASER
Refinement software	PHENIX (1.21.2_5419)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	38.390	10.000
High resolution limit [Å]	1.950	8.000
Rmerge	0.200	0.053
Rmeas	0.240	0.063
Rpim	0.110	0.028
Number of reflections	374751	9834
<I/σ(I)>	5.9
Completeness [%]	91.3
Redundancy	3.7
CC(1/2)	0.980	0.997

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	6.5	294	0.1M MES, pH 6.5 25-30% Jeffamin M-600, pH 7.0