6A23

Mandelate oxidase mutant-Y128F with the N5-benzyl-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	2015-12-05
Detector	RAYONIX MX300HE
Wavelength(s)	1
Spacegroup name	I 4 2 2
Unit cell lengths	137.843, 137.843, 111.840
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	30.000 - 1.650
R-factor	0.15656
Rwork	0.155
R-free	0.18139
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3sgz
RMSD bond length	0.020
RMSD bond angle	2.535
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHENIX ((1.11.1_2575))
Refinement software	REFMAC (5.8.0218)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000	1.710
High resolution limit [Å]	1.650	1.650
Rmerge	0.038	0.703
Rpim	0.022	0.303
Number of reflections	63389	6271
<I/σ(I)>	28.41	1.97
Completeness [%]	99.3	100
Redundancy	9.1	8.8
CC(1/2)		0.770

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