4ZGD

Mutant R157A 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	111.590, 111.590, 474.604
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	50.491 - 2.250
R-factor	0.174
Rwork	0.172
R-free	0.20320
RMSD bond length	0.007
RMSD bond angle	1.075
Data reduction software	MOSFLM
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]	50.491	50.559	2.370
High resolution limit [Å]	2.250	7.120	2.250
Rmerge		0.052	0.724
Rmeas	0.182
Rpim	0.093	0.031	0.432
Total number of observations	1185275	38033	171800
Number of reflections	313740
<I/σ(I)>	6.9	17.2	2.1
Completeness [%]	100.0	99.7	100
Redundancy	3.8	3.8	3.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		297	Hanging Drop with reservoir solution as the following: 1.08 M K2HPO4, 0.49 M NaH2PO4 with 25 or 30% (v/v) glycerol