6HGL

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

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	71.030, 76.940, 80.050
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	38.470 - 1.920
R-factor	0.1898
Rwork	0.188
R-free	0.22400
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6hgg
RMSD bond length	0.006
RMSD bond angle	0.689
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]	38.470	2.040
High resolution limit [Å]	1.920	1.920
Rmeas	0.070	0.694
Number of reflections	33793
<I/σ(I)>	15.02	2.11
Completeness [%]	98.8
Redundancy	3.67
CC(1/2)	0.999	0.767

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	2 % v/v Tacsimate pH 5.0, 0.1 M sodium citrate tribasic dihydrate pH 5.6, 16 % w/v PEG 3350