6A1P

Mandelate oxidase mutant-Y128F with 5-deazariboflavin mononucleotide and phenylpyruvic acid

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSRRC BEAMLINE BL13C1
Synchrotron site	NSRRC
Beamline	BL13C1
Temperature [K]	100
Detector technology	CCD
Collection date	2016-04-01
Detector	RAYONIX MX300HE
Wavelength(s)	1
Spacegroup name	I 4 2 2
Unit cell lengths	137.975, 137.975, 111.068
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	30.000 - 1.510
R-factor	0.1709
Rwork	0.170
R-free	0.19660
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3sgz
RMSD bond length	0.015
RMSD bond angle	1.357
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	1.560
High resolution limit [Å]	1.510	1.510
Rmerge	0.036	0.720
Rpim	0.022	0.320
Number of reflections	83463	8129
<I/σ(I)>	30.4	2.3
Completeness [%]	99.8	98.3
Redundancy	9.4	7.7
CC(1/2)		0.771

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