5NPU

Inferred ancestral pyruvate decarboxylase

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	AUSTRALIAN SYNCHROTRON BEAMLINE MX2
Synchrotron site	Australian Synchrotron
Beamline	MX2
Temperature [K]	100
Detector technology	CCD
Collection date	2016-02-26
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.9537
Spacegroup name	P 32 2 1
Unit cell lengths	108.330, 108.330, 322.651
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	81.100 - 3.500
R-factor	0.2496
Rwork	0.246
R-free	0.31860
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2wvg
RMSD bond length	0.007
RMSD bond angle	0.752
Data reduction software	iMOSFLM
Data scaling software	Aimless
Phasing software	BALBES
Refinement software	PHENIX ((1.10.1_2155: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	93.820	3.710
High resolution limit [Å]	3.500	3.500
Rmerge	0.241	0.965
Number of reflections	28526	4512
<I/σ(I)>	5.6	1.5
Completeness [%]	99.5	99.9
Redundancy	4.4	4.6
CC(1/2)	0.965	0.422

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		291	0.15 M sodium citrate pH 5.5, 14%(w/v) PEG 3350