6JEQ

Crystal structure of Pullulanase from Paenibacillus barengoltzii complex with beta-cyclodextrin

Replaces:  5WW1

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL19U1
Synchrotron site	SSRF
Beamline	BL19U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2015-06-28
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	0.97853
Spacegroup name	P 2 21 21
Unit cell lengths	50.108, 97.866, 141.027
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.216 - 1.802
R-factor	0.1631
Rwork	0.161
R-free	0.19740
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2e8y
RMSD bond length	0.006
RMSD bond angle	0.878
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHENIX
Refinement software	PHENIX ((1.13_2998: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.840
High resolution limit [Å]	1.802	1.802
Rmerge	0.103	0.548
Number of reflections	64360	3295
<I/σ(I)>	27	4.833
Completeness [%]	99.9	99.8
Redundancy	12	11.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	293	0.08M calcium chloride, 0.1M MES, 22% PEG 3350, 0.7% beta-OG, pH 6.5