7HKA

Crystal Structure of N-methylhydantoinase in complex with 1-methylimidazolidine-2,4-dione, C-terminal residues visible

This is a non-PDB format compatible entry.

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	2018-08-30
Detector	PSI PILATUS 6M
Wavelength(s)	1.000010
Spacegroup name	P 42 21 2
Unit cell lengths	216.645, 216.645, 132.692
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	83.910 - 2.070
R-factor	0.165
Rwork	0.163
R-free	0.20270
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]	96.890	83.910	2.120
High resolution limit [Å]	2.070	9.260	2.070
Rmerge	0.219	0.027	3.814
Rmeas	0.227	0.028	3.958
Total number of observations	2575235
Number of reflections	190426	2396	13928
<I/σ(I)>	11.49	65.34	0.76
Completeness [%]	99.9	99.5	99.9
Redundancy	13.524	11.554	13.951
CC(1/2)	0.998	1.000	0.322

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.5	293	8-21 mg/ml protein in 20mM HEPES/NaOH pH 7.4, 0.1 M NaCl, 100 mM MgCl2, 30mM NH4Cl mixed 1+1 with 0.2 M ammonium acetate, 0.1 M Bis-Tris/HCl pH 5.5, 25.000 %w/v PEG 3350, 3 %v/v TMAO