6ITD

Crystal structure of BioU (K124A) from Synechocystis sp.PCC6803 in complex with the analog of reaction intermediate, 3-(1-aminoethyl)-nonanedioic acid

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PHOTON FACTORY BEAMLINE AR-NE3A
Synchrotron site	Photon Factory
Beamline	AR-NE3A
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-06-17
Detector	DECTRIS PILATUS 2M
Wavelength(s)	1.0
Spacegroup name	P 31 2 1
Unit cell lengths	71.167, 71.167, 98.211
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	61.630 - 2.000
R-factor	0.19033
Rwork	0.187
R-free	0.24883
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6ir4
RMSD bond length	0.008
RMSD bond angle	1.238
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	REFMAC (5.8.0073)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	61.630	2.030
High resolution limit [Å]	2.000	2.000
Rmerge	0.091	0.588
Rpim	0.035	0.203
Number of reflections	19876	981
<I/σ(I)>	31.9
Completeness [%]	99.9
Redundancy	8.7
CC(1/2)	0.998	0.973

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8	293	20% (w/v) polyethylene glycol 3350, 0.2 M ammonium acetate, 5mM 3-(1-aminoethyl)-nonanedioic acid