6A13

Mandelate oxidase mutant-Y128F

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	2017-05-17
Detector	RAYONIX MX300HE
Wavelength(s)	1
Spacegroup name	I 4 2 2
Unit cell lengths	137.468, 137.468, 111.995
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	30.000 - 1.700
R-factor	0.176
Rwork	0.175
R-free	0.19680
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3sgz
RMSD bond length	0.018
RMSD bond angle	1.486
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHENIX ((1.11.1_2575))
Refinement software	PHENIX ((1.11.1_2575))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000	1.760
High resolution limit [Å]	1.700	1.700
Rmerge	0.035	0.692
Rpim	0.018	0.253
Number of reflections	58807	5778
<I/σ(I)>	41.3	3.1
Completeness [%]	100.0	100
Redundancy	11.2	11.1
CC(1/2)		0.880

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