5H0J

The crystal structure of WT Pedobacter heparinus SMUG2

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL17U
Synchrotron site	SSRF
Beamline	BL17U
Temperature [K]	100
Detector technology	CCD
Collection date	2016-04-02
Detector	ADSC QUANTUM 315
Wavelength(s)	0.979
Spacegroup name	P 41 21 2
Unit cell lengths	56.506, 56.506, 144.242
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.956 - 1.801
R-factor	0.1808
Rwork	0.180
R-free	0.19730
Structure solution method	SAD
RMSD bond length	0.006
RMSD bond angle	0.748
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX ((1.10.1_2155: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.860
High resolution limit [Å]	1.800	1.800
Rmerge	0.109	0.633
Number of reflections	22553
<I/σ(I)>	26.3	4.7
Completeness [%]	99.9	98.8
Redundancy	13.8	14.4
CC(1/2)		0.953

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8	298	27% PEG 3350, 0.25 M NaCl, 0.1M Tris-HCl pH 8.5/0.1M Hepes pH 8.0