6R6U

Crystal structure of human cis-aconitate decarboxylase

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X06DA
Synchrotron site	SLS
Beamline	X06DA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-06-14
Detector	DECTRIS PILATUS 2M
Wavelength(s)	1.000000
Spacegroup name	P 21 21 2
Unit cell lengths	102.010, 109.980, 74.974
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	60.412 - 1.705
R-factor	0.1456
Rwork	0.145
R-free	0.16240
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2hp3
Data reduction software	XDS
Data scaling software	Aimless (0.5.32)
Phasing software	PHASER
Refinement software	PHENIX

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	74.970	1.711
High resolution limit [Å]	1.705	1.705
Rmerge	0.084	1.319
Rmeas	0.088	1.141
Rpim	0.024	0.312
Total number of observations	1231558	175990
Number of reflections	92409	13315
<I/σ(I)>	22.6	2.5
Completeness [%]	100.0	100
Redundancy	13.3	13.1
CC(1/2)	1.000	0.850

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.7	293	0.1 M Tris-HCl pH 8.7, 1.2 M Na3-citrate