5XNY

Crystal structure of CreD

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SPRING-8 BEAMLINE BL41XU
Synchrotron site	SPring-8
Beamline	BL41XU
Temperature [K]	95
Detector technology	PIXEL
Collection date	2016-07-17
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	1.000
Spacegroup name	I 2 2 2
Unit cell lengths	76.810, 98.220, 124.510
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	19.918 - 2.180
R-factor	0.1851
Rwork	0.183
R-free	0.21470
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1re5
RMSD bond length	0.007
RMSD bond angle	0.809
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHENIX
Refinement software	PHENIX (1.11.1_2575)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	19.918	2.240
High resolution limit [Å]	2.180	2.180
Rmerge	0.074	0.490
Rmeas	0.084	0.586
Number of reflections	47180	3342
<I/σ(I)>	13.63	2.45
Completeness [%]	99.2	94.6
Redundancy	4.416	3.163
CC(1/2)	0.999	0.903

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