6A1M

Mandelate oxidase mutant-Y128F with 5-deazariboflavin mononucleotide and benzoylformic 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	137.913, 137.913, 111.182
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	30.000 - 1.550
R-factor	0.1793
Rwork	0.178
R-free	0.20100
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3sgz
RMSD bond length	0.018
RMSD bond angle	1.501
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	1.610
High resolution limit [Å]	1.550	1.550
Rmerge	0.039	0.570
Rpim	0.017	0.230
Number of reflections	76994	7426
<I/σ(I)>	40.8	2.4
Completeness [%]	99.7	97.2
Redundancy	11.4	9.1
CC(1/2)		0.857

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