6HGM

Crystal structure of Alpha1-antichymotrypsin variant NewBG-III-allo: an allosterically controlled new binding globulin with an unprecedentedly high ligand release efficacy

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	2016-09-17
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9184
Spacegroup name	P 21 21 21
Unit cell lengths	71.338, 77.341, 79.283
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	38.670 - 1.369
R-factor	0.1685
Rwork	0.168
R-free	0.18120
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6hgg
RMSD bond length	0.012
RMSD bond angle	1.222
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]	38.671	1.450
High resolution limit [Å]	1.369	1.370
Rmeas	0.067	0.702
Number of reflections	91858
<I/σ(I)>	12.7	2.15
Completeness [%]	98.9
Redundancy	4.44
CC(1/2)	0.998	0.757

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	0.3 M calcium chloride dihydrate, 20 % w/v PEG 3350