5ZZX

The crystal structure of Mandelate oxidase mutant Y128F with (R)-mandelic acid

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSRRC BEAMLINE TPS 05A
Synchrotron site	NSRRC
Beamline	TPS 05A
Temperature [K]	100
Detector technology	CCD
Collection date	2016-10-03
Detector	RAYONIX MX300HE
Wavelength(s)	1
Spacegroup name	I 4 2 2
Unit cell lengths	138.134, 138.134, 112.416
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	30.000 - 1.490
R-factor	0.17519
Rwork	0.174
R-free	0.19877
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3sgz
RMSD bond length	0.023
RMSD bond angle	2.121
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHENIX
Refinement software	REFMAC (5.8.0218)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000	1.550
High resolution limit [Å]	1.490	1.490
Rmerge	0.063	0.780
Rmeas	0.080
Rpim	0.024	0.260
Number of reflections	87357	8657
<I/σ(I)>	27.5	2
Completeness [%]	99.8	100
Redundancy	11.1	11.2
CC(1/2)		0.814

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