6A0Y

Mandelate oxidase mutant-Y128F with Benzoic acid

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSRRC BEAMLINE BL15A1
Synchrotron site	NSRRC
Beamline	BL15A1
Temperature [K]	100
Detector technology	CCD
Collection date	2015-12-03
Detector	RAYONIX MX300HE
Wavelength(s)	1
Spacegroup name	I 4 2 2
Unit cell lengths	137.711, 137.711, 112.003
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	30.000 - 1.700
R-factor	0.15822
Rwork	0.157
R-free	0.18164
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3sgz
RMSD bond length	0.010
RMSD bond angle	1.446
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHENIX
Refinement software	REFMAC (5.8.0189)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000	1.710
High resolution limit [Å]	1.650	1.650
Rmerge	0.039	0.620
Rpim	0.022	0.280
Number of reflections	64768	6404
<I/σ(I)>	31	2.2
Completeness [%]	100.0	100
Redundancy	9.5	8.7
CC(1/2)		0.826

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	293	35% Tascimate, 0.1M Bis-Tris propane pH 7.0