4ZGE

Double Mutant H80W/H81W of Fe-Type Nitrile Hydratase from Comamonas testosteroni Ni1

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 19-ID
Synchrotron site	APS
Beamline	19-ID
Temperature [K]	100
Detector technology	CCD
Collection date	2013-10-29
Detector	ADSC QUANTUM 315
Wavelength(s)	0.98
Spacegroup name	P 31
Unit cell lengths	111.680, 111.680, 475.935
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	67.842 - 2.800
R-factor	0.1835
Rwork	0.181
R-free	0.22900
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	1.163
Data reduction software	iMOSFLM
Data scaling software	SCALA (3.3.20)
Phasing software	PHASER
Refinement software	PHENIX (1.8.4_1496)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	67.842	67.842	2.950
High resolution limit [Å]	2.800	8.850	2.800
Rmerge		0.046	0.724
Rmeas	0.171
Rpim	0.089	0.026	0.434
Total number of observations	585059	20128	89187
Number of reflections	163400
<I/σ(I)>	7.3	21.1	1.9
Completeness [%]	99.9	99.5	100
Redundancy	3.6	3.9	3.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	297	1.08 M K2HPO4, 0.49 M NaH2PO4 with 25 or 30% (v/v) glycerol