5XNZ

Crystal structure of CreD complex with fumarate

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SPRING-8 BEAMLINE BL41XU
Synchrotron site	SPring-8
Beamline	BL41XU
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-07-17
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	1.000
Spacegroup name	I 2 2 2
Unit cell lengths	76.570, 97.680, 124.170
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	19.850 - 2.300
R-factor	0.1832
Rwork	0.181
R-free	0.23260
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5xny
RMSD bond length	0.007
RMSD bond angle	0.867
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHENIX
Refinement software	PHENIX ((1.12_2829))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	19.850	2.420	2.360
High resolution limit [Å]	2.300	2.360	2.300
Rmerge	0.079	0.423	0.485
Rmeas	0.085	0.456	0.522
Number of reflections	39878	2857	2977
<I/σ(I)>	17.08	5.35	4.57
Completeness [%]	99.7	100	99.7
Redundancy	6.97	7.102	7.132
CC(1/2)	0.999	0.968	0.959

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.3	293	0.1 M Tris-HCl, pH 8.2-8.5 containing 1.8-2.0 M ammonium sulfate