6HGK

Crystal structure of Alpha1-antichymotrypsin variant NewBG-III: a new binding globulin in complex with progesterone

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PETRA III, EMBL c/o DESY BEAMLINE P13 (MX1)
Synchrotron site	PETRA III, EMBL c/o DESY
Beamline	P13 (MX1)
Temperature [K]	100
Detector technology	PIXEL
Collection date	2013-09-30
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.97731
Spacegroup name	P 21 21 21
Unit cell lengths	69.426, 77.701, 79.151
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	38.850 - 1.855
R-factor	0.1815
Rwork	0.179
R-free	0.22690
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6hgg
RMSD bond length	0.008
RMSD bond angle	0.792
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]	43.326	1.970
High resolution limit [Å]	1.855	1.855
Rmeas	0.105	1.245
Number of reflections	36786
<I/σ(I)>	17.31	1.9
Completeness [%]	99.6
Redundancy	12.9
CC(1/2)	0.999	0.808

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	2 % Tacsimate pH 6.0, 0.1 M BIS-Tris pH 6.5, 20 % w/v PEG 3350