6A1H

Mandelate oxidase mutant-Y128F with 5-deazariboflavin mononucleotide

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	2016-01-13
Detector	RAYONIX MX300HE
Wavelength(s)	1
Spacegroup name	I 4 2 2
Unit cell lengths	137.369, 137.369, 112.385
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	30.000 - 1.360
R-factor	0.1688
Rwork	0.168
R-free	0.18130
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3sgz
RMSD bond length	0.017
RMSD bond angle	1.412
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	1.410
High resolution limit [Å]	1.360	1.360
Rmerge	0.028	0.620
Rpim	0.016	0.250
Number of reflections	114235	11308
<I/σ(I)>	41.2	3.4
Completeness [%]	99.9	100
Redundancy	9.7	9.4
CC(1/2)		0.866

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