6AI7

Mandelate oxidase mutant-Y128F with the C4a-OH-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	2018-07-20
Detector	RAYONIX MX300HE
Wavelength(s)	1.0
Spacegroup name	I 4 2 2
Unit cell lengths	138.576, 138.576, 107.889
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	30.000 - 2.070
R-factor	0.20681
Rwork	0.205
R-free	0.24618
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3sgz
RMSD bond length	0.021
RMSD bond angle	2.116
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0107)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000	2.140
High resolution limit [Å]	2.070	2.070
Rmerge	0.050	0.520
Rpim	0.024	0.220
Number of reflections	32246	3167
<I/σ(I)>	30.2	3.3
Completeness [%]	100.0	99.9
Redundancy	9.3	9.1
CC(1/2)		0.911

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