6A0O

Mandelate oxidase mutant-Y128F with benzaldehyde

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	2015-12-03
Detector	RAYONIX MX300HE
Wavelength(s)	1
Spacegroup name	I 4 2 2
Unit cell lengths	137.743, 137.743, 111.732
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	30.000 - 1.550
R-factor	0.15562
Rwork	0.155
R-free	0.17349
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3sgz
RMSD bond length	0.022
RMSD bond angle	2.121
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHENIX
Refinement software	REFMAC (5.8.0218)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000	1.610
High resolution limit [Å]	1.550	1.550
Rmerge	0.036	0.680
Rmeas		0.890
Rpim	0.020	0.300
Number of reflections	77390	7668
<I/σ(I)>	33.6	2.3
Completeness [%]	99.9	100
Redundancy	9.3	8.4
CC(1/2)		0.817

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