4ZGJ

Double Mutant H80A/H81A of Fe-Type Nitrile Hydratase from Comamonas testosteroni Ni1

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 23-ID-B
Synchrotron site	APS
Beamline	23-ID-B
Temperature [K]	100
Detector technology	CCD
Collection date	2012-10-20
Detector	ADSC QUANTUM 315
Wavelength(s)	0.98
Spacegroup name	P 31
Unit cell lengths	112.049, 112.049, 476.037
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	36.568 - 2.000
R-factor	0.2214
Rwork	0.220
R-free	0.25290
RMSD bond length	0.002
RMSD bond angle	0.672
Data scaling software	SCALA (3.3.20)
Phasing software	PHASER
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	36.568	36.568	2.110
High resolution limit [Å]	2.000	6.320	2.000
Rmerge		0.333	0.699
Rmeas	0.451
Rpim	0.190	0.157	0.326
Total number of observations	2508285	78861	363074
Number of reflections	450084
<I/σ(I)>	3.2	4	2.2
Completeness [%]	99.7	99.4	99.2
Redundancy	5.6	5.5	5.5

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