6A1L

Mandelate oxidase mutant-Y128F with 5-deazariboflavin mononucleotide and benzoic 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	2016-01-10
Detector	RAYONIX MX300HE
Wavelength(s)	1
Spacegroup name	I 4 2 2
Unit cell lengths	137.721, 137.721, 111.585
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	30.000 - 1.400
R-factor	0.1758
Rwork	0.175
R-free	0.18550
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3sgz
RMSD bond length	0.006
RMSD bond angle	0.982
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASES ((1.11.1_2575))
Refinement software	PHENIX ((1.11.1_2575))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000	1.450
High resolution limit [Å]	1.400	1.400
Rmerge	0.042	0.800
Rpim	0.021	0.310
Number of reflections	104843	10346
<I/σ(I)>	29.6	2.4
Completeness [%]	100.0	100
Redundancy	10.5	10.4
CC(1/2)		0.789

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