7HK6

Crystal Structure of N-methylhydantoinase in complex with 1-methylimidazolidine-2,4-dione, iodide soak

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	2016-03-14
Detector	PSI PILATUS 6M
Wavelength(s)	1.770030
Spacegroup name	P 42 21 2
Unit cell lengths	217.790, 217.790, 133.420
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.121 - 2.620
R-factor	0.1846
Rwork	0.182
R-free	0.23290
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	inhouse model
RMSD bond length	0.008
RMSD bond angle	0.998
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (dev_2363)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	49.120	49.121	2.690
High resolution limit [Å]	2.620	11.720	2.620
Rmerge	0.334	0.060	3.430
Rmeas	0.346	0.063	3.554
Total number of observations	1403072
Number of reflections	96326	1222	7039
<I/σ(I)>	8.27	32.06	0.79
Completeness [%]	100.0	97.8	100
Redundancy	14.566	13.517	14.638
CC(1/2)	0.994	0.999	0.354

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.5	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 0.1 M Bis-Tris/HCl pH 5.5, 25% PEG 3350, 0.2 M ammonium sulfate, 3 %w/v TMAO, 5 %w/v DDM