7HK8

Crystal Structure of N-methylhydantoinase in complex with 1-methylimidazolidine-2,4-dione, C2221 form

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	2016-02-11
Detector	PSI PILATUS 6M
Wavelength(s)	1.000030
Spacegroup name	C 2 2 21
Unit cell lengths	257.410, 265.920, 120.810
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.200 - 2.800
R-factor	0.1941
Rwork	0.192
R-free	0.23090
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]	49.000	45.200	2.870
High resolution limit [Å]	2.800	12.520	2.800
Rmerge	0.164	0.030	2.339
Rmeas	0.177	0.032	2.529
Total number of observations	691846
Number of reflections	101862	1248	7461
<I/σ(I)>	11.29	45.57	0.84
Completeness [%]	99.9	97.3	100
Redundancy	6.792	6.147	6.931
CC(1/2)	0.996	0.999	0.295

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	293	9.4 mg/ml protein in 20mM HEPES/NaOH pH 7.4, 0.1 M NaCl, 100 mM MgCl2, 30mM NH4Cl mixed 1+1 with 1.8M ammonium sulfate, 0.1M MES/NaOH pH 6.5, 3 %v/v 2-Propanol