6A1R

Mandelate oxidase mutant-Y128F with the N5-phenylacetyl-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	2016-04-26
Detector	RAYONIX MX300HE
Wavelength(s)	0.90
Spacegroup name	I 4 2 2
Unit cell lengths	138.124, 138.124, 112.169
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	30.000 - 1.652
R-factor	0.1639
Rwork	0.163
R-free	0.18470
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3sgz
RMSD bond length	0.019
RMSD bond angle	1.529
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	1.710
High resolution limit [Å]	1.650	1.650
Rmerge	0.044	0.730
Rpim	0.021	0.255
Number of reflections	64733	6400
<I/σ(I)>	36.81	3.16
Completeness [%]	100.0	100
Redundancy	12.2	12.1
CC(1/2)		0.877

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