6OCN

Montbretin A analogue M06-MbA in complex with Human pancreatic alpha-amylase

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL7-1
Synchrotron site	SSRL
Beamline	BL7-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-01-26
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9795
Spacegroup name	P 21 21 21
Unit cell lengths	52.310, 68.020, 130.530
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	34.010 - 1.147
R-factor	0.0997
Rwork	0.099
R-free	0.11660
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5u3a
RMSD bond length	0.009
RMSD bond angle	1.124
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX ((1.10.1_2155: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	34.010	1.180
High resolution limit [Å]	1.147	1.147
Rmerge	0.060	0.400
Number of reflections	162652	8973
<I/σ(I)>	17.54
Completeness [%]	97.5	73.4
Redundancy	8.4	6.3
CC(1/2)		0.919

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	293	100 mM sodium cacodylate, 52-58% MPD