4FGC

Crystal Structure of Active Site Mutant C55A of Nitrile Reductase QueF, Bound to Substrate PreQ0

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL9-1
Synchrotron site	SSRL
Beamline	BL9-1
Temperature [K]	200
Detector technology	CCD
Collection date	2011-02-11
Detector	ADSC QUANTUM 315r
Wavelength(s)	1.000003
Spacegroup name	P 32 2 1
Unit cell lengths	93.048, 93.048, 193.651
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	22.150 - 2.498
R-factor	0.23225
Rwork	0.228
R-free	0.30485
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	4f8b
RMSD bond length	0.016
RMSD bond angle	1.997
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	REFMAC (5.5.0109)
Refinement software	REFMAC (5.5.0109)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	22.151	2.540
High resolution limit [Å]	2.498	2.498
Rmerge	0.140	0.650
Number of reflections	31577
<I/σ(I)>	6.8	2.3
Completeness [%]	91.6	88.8
Redundancy	4	3.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	7.4	293.15	16-20% PEG500 MME, 60 mM imidazole, 40 mM imidazolium chloride, pH 7.4, 30 mM calcium chloride, VAPOR DIFFUSION, temperature 293.15K