7HK9

Crystal Structure of N-methylhydantoinase in complex with ZN2+ and ADPNP

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X10SA
Synchrotron site	SLS
Beamline	X10SA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-10-20
Detector	PSI PILATUS 6M
Wavelength(s)	0.99989
Spacegroup name	P 21 21 21
Unit cell lengths	74.841, 184.988, 289.013
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	57.040 - 2.580
R-factor	0.1955
Rwork	0.194
R-free	0.22550
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	inhouse model
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.21.1_5286)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	77.900	57.040	2.650
High resolution limit [Å]	2.580	11.540	2.580
Rmerge	0.089	0.023	2.733
Rmeas	0.096	0.025	2.954
Total number of observations	869307
Number of reflections	127176	1622	9238
<I/σ(I)>	12.31	47.96	0.64
Completeness [%]	99.9	98.9	99.9
Redundancy	6.835	6.089	6.96
CC(1/2)	0.999	1.000	0.387

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.5	293	20.8 mg/ml protein in 20mM HEPES/NaOH pH 7.4, 0.1 M NaCl, 100 mM MgCl2, 30mM NH4Cl mixed 1+1 with 0.050 M zinc chloride, 5 %w/v PEG 3350, 0.75 M ammonium acetate, 0.1 M Bis-Tris/HCl pH 5.5 plus 15x and 3x molar excess of ADPNP and DHU