5K2Z

PDX1.3-adduct (Arabidopsis)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X06SA
Synchrotron site	SLS
Beamline	X06SA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2015-05-22
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.97858
Spacegroup name	H 3
Unit cell lengths	178.460, 178.460, 115.810
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	92.680 - 1.800
R-factor	0.1814
Rwork	0.180
R-free	0.20360
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2nv2
RMSD bond length	0.010
RMSD bond angle	1.427
Data reduction software	MOSFLM
Data scaling software	SCALA (3.3.22)
Phasing software	PHASER (2.5.7)
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	92.680	44.615	1.860
High resolution limit [Å]	1.761	5.570	1.761
Rmerge		0.037	0.882
Number of reflections	135507
<I/σ(I)>	9.9	13.2	0.8
Completeness [%]	99.5	99.4	99.2
Redundancy	5.7	6.1	5.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	291	50 mM MES.OH pH 6.5, 0.7 M ammonium sulfate, 5% 1,4-dioxane, 10 mM Tris.HCl pH 6.5, 0.1 M potassium chloride, and 5 mM dithiothreitol.