5D9P

Crystal structure of PbGH5A, a glycoside hydrolase family 5 enzyme from Prevotella bryantii B14, in complex with an inhibitory N-bromoacetylglycosylamine derivative of XXXG

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	100
Detector technology	CCD
Collection date	2014-11-06
Detector	RIGAKU SATURN A200
Wavelength(s)	1.5418
Spacegroup name	P 1
Unit cell lengths	48.192, 49.015, 85.972
Unit cell angles	76.39, 89.98, 66.80

Refinement procedure

Resolution	31.921 - 1.800
R-factor	0.1646
Rwork	0.163
R-free	0.20410
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3vdh
RMSD bond length	0.008
RMSD bond angle	1.189
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	PHENIX
Refinement software	PHENIX (1.9_1692)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	31.921	1.850
High resolution limit [Å]	1.800	1.800
Rmerge		0.309
Number of reflections	60113
<I/σ(I)>	11.47	2.13
Completeness [%]	92.8	86.5
Redundancy	1.9	1.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		298	28 mg/mL plus 6.6 mM EDTA, incubated 4 degrees overnight, then added 8M XXXG-NHCOCH2Br (inhibitor), incubated at 37 degrees for 3 h, then 0.5 microL of this solution was mixed with 0.5 microL of reservoir solution: 0.2 M calcium chloride, 20% (w/v) PEG3350. Cryoprotectant = paratone-N oil.