3WQ6

beta-Primeverosidase in complex with disaccharide substrate-analog N-beta-primeverosylamidine, artificial aglycone derivative

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU FR-E SUPERBRIGHT
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2006-06-15
Detector	RIGAKU RAXIS IV
Wavelength(s)	1.54180
Spacegroup name	P 21 21 21
Unit cell lengths	59.112, 89.875, 195.620
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.370 - 1.800
R-factor	0.1564
Rwork	0.155
R-free	0.18310
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1cbg
RMSD bond length	0.005
RMSD bond angle	0.998
Data reduction software	MOSFLM
Data scaling software	SCALA
Phasing software	MOLREP
Refinement software	PHENIX ((phenix.refine: 1.8.3_1479))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.900
High resolution limit [Å]	1.800	1.800
Rmerge	0.068	0.257
Number of reflections	97485
<I/σ(I)>		4.6
Completeness [%]	100.0	100
Redundancy	3.6	3.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.5	293	10mg/mL protein, 0.01% TritonX-100, 21% PEG 4000, 0.3M ammonium acetate, 0.1M sodium citrate (pH 5.5), VAPOR DIFFUSION, HANGING DROP, temperature 293K