5H0K

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	56.714, 56.714, 144.539
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	38.643 - 2.250
R-factor	0.2033
Rwork	0.201
R-free	0.24640
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	0.946
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	2.330
High resolution limit [Å]	2.250	2.250
Rmerge	0.161	0.639
Number of reflections	12005
<I/σ(I)>	19.7	8.5
Completeness [%]	99.9	99.8
Redundancy	8.6	8.7
CC(1/2)		0.946

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