7MQX

P. putida mandelate racemase forms an oxobenzoxaborole adduct with 2-formylphenylboronic acid

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-D
Synchrotron site	APS
Beamline	21-ID-D
Temperature [K]	100
Detector technology	CCD
Collection date	2019-08-06
Detector	DECTRIS EIGER X 9M
Wavelength(s)	1.12709
Spacegroup name	C 1 2 1
Unit cell lengths	225.483, 149.430, 149.523
Unit cell angles	90.00, 129.34, 90.00

Refinement procedure

Resolution	40.606 - 1.914
R-factor	0.1886
Rwork	0.187
R-free	0.21470
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3uxk
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER (2.8.1)
Refinement software	PHENIX (1.13_2998)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	113.470	1.947
High resolution limit [Å]	1.910	1.914
Rmerge	0.187	1.012
Rmeas	0.203	1.099
Rpim	0.078	0.420
Number of reflections	291736	14397
<I/σ(I)>	7.9	2.1
Completeness [%]	99.3	98.4
Redundancy	6.8	6.7
CC(1/2)	0.990	0.721

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	298	Reservoir solution: PEG 3350 (3% w/v), Bis-Tris Propane (50 mM) Protein solution:P. putida mandelate racemase (6 mg/mL), 2-formylphenylboronic acid (1.0 mM), MgCl2 (3.3 mM), and Na+-HEPES buffer (50 mM, pH 7.5) The protein solution and reservoir solution were mixed in a 1:1 ratio to a final volume of 10 microliters