6GHW

Substituting the prolines of 4-oxalocrotonate tautomerase with non-canonical analogue (2S)-3,4-dehydroproline

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID23-2
Synchrotron site	ESRF
Beamline	ID23-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-02-15
Detector	DECTRIS PILATUS3 X 2M
Wavelength(s)	0.87313
Spacegroup name	H 3 2
Unit cell lengths	85.296, 85.296, 155.463
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	35.934 - 2.300
R-factor	0.2897
Rwork	0.288
R-free	0.31970
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4x19
RMSD bond length	0.001
RMSD bond angle	0.338
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX ((1.12_2829: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	35.980	2.380
High resolution limit [Å]	2.300	2.300
Rmerge	0.162	0.541
Rmeas	0.199	0.680
Rpim	0.114	0.405
Number of reflections	9550	764
<I/σ(I)>	4.6
Completeness [%]	96.0	78.26
Redundancy	2.8	2.5
CC(1/2)	0.970	0.620

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		289	88% of 1-45 Morpheus condition (0.12M Alcohols, 0.1M Tris (base), BICINE pH 8.5, 50% v/v Precipitant mix composed of 40% v/v PEG 500 MME; 20 % w/v PEG 20000). protein concentration 6 mg/ml n 0.1M PCTP buffer pH 7.0