6A50

structure of benzoylformate decarboxylases in complex with cofactor TPP

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL19U1
Synchrotron site	SSRF
Beamline	BL19U1
Temperature [K]	98.15
Detector technology	PIXEL
Collection date	2017-12-17
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.9785
Spacegroup name	C 1 2 1
Unit cell lengths	104.889, 124.392, 97.758
Unit cell angles	90.00, 122.35, 90.00

Refinement procedure

Resolution	82.590 - 1.800
R-factor	0.15997
Rwork	0.159
R-free	0.17706
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1bfd
RMSD bond length	0.008
RMSD bond angle	1.251
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHENIX
Refinement software	REFMAC (5.8.0103)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	82.590	50.000	1.830
High resolution limit [Å]	1.800	4.880	1.800
Rmerge	0.096	0.033	0.726
Rmeas	0.104	0.035	0.787
Rpim	0.039	0.013	0.301
Number of reflections	97121	4947	4778
<I/σ(I)>	7.1
Completeness [%]	99.4	99.4	98.7
Redundancy	6.8	6.9	6.6
CC(1/2)		0.999	0.826

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	LIQUID DIFFUSION		289.15	0.2M calcium acetate, 0.1M HEPES (pH 7.5) and 40%(w/v) polyethylene glycol (PEG) 400