6HGH

Crystal structure of Alpha1-antichymotrypsin variant NewBG-III: a new binding globulin without any bound ligand

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	BESSY BEAMLINE 14.1
Synchrotron site	BESSY
Beamline	14.1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2013-12-12
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	0.918409
Spacegroup name	P 21 21 21
Unit cell lengths	48.160, 79.300, 102.200
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	38.183 - 1.900
R-factor	0.2099
Rwork	0.207
R-free	0.24050
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6hgf
RMSD bond length	0.007
RMSD bond angle	0.822
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX ((1.13_2998: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	38.183	2.020
High resolution limit [Å]	1.900	1.900
Rmeas	0.041	0.748
Number of reflections	31353
<I/σ(I)>	17.42	1.98
Completeness [%]	99.4
Redundancy	3.64
CC(1/2)	1.000	0.875

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	4 % Tacsimate pH 4.0, 12 % w/v PEG 3350