6A4H

Mandelate oxidase mutant-Y128F with the peroxide FMN adduct

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	2018-04-24
Detector	RAYONIX MX300HE
Wavelength(s)	1
Spacegroup name	I 4 2 2
Unit cell lengths	138.829, 138.829, 107.523
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.159 - 1.990
R-factor	0.2188
Rwork	0.218
R-free	0.24110
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3sgz
RMSD bond length	0.005
RMSD bond angle	0.836
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	2.060
High resolution limit [Å]	1.990	1.990
Rmerge	0.035	0.593
Rpim	0.016	0.226
Number of reflections	35949	3461
<I/σ(I)>	40.6	2.87
Completeness [%]	99.4	97.7
Redundancy	9.7	9.6
CC(1/2)		0.858

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