6A1B

Mandelate oxidase mutant-Y128F with 3,3,3-trifluoro-2,2-dihydroxypropanoic 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	2016-08-27
Detector	RAYONIX MX300HE
Wavelength(s)	1
Spacegroup name	I 4 2 2
Unit cell lengths	137.546, 137.546, 112.034
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	30.000 - 1.470
R-factor	0.1642
Rwork	0.163
R-free	0.18430
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3sgz
RMSD bond length	0.018
RMSD bond angle	1.508
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	1.520
High resolution limit [Å]	1.470	1.470
Rmerge	0.028	0.710
Rmeas		0.901
Rpim	0.014	0.270
Number of reflections	90676	8946
<I/σ(I)>	49.2	2.5
Completeness [%]	99.9	99.9
Redundancy	11.9	11.1
CC(1/2)		0.843

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