6HGG

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

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	2013-10-01
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.977310
Spacegroup name	P 21 21 21
Unit cell lengths	70.019, 77.110, 79.211
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	35.230 - 1.787
R-factor	0.1783
Rwork	0.176
R-free	0.21570
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6hgf
RMSD bond length	0.013
RMSD bond angle	1.203
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]	43.400	1.890
High resolution limit [Å]	1.787	1.787
Rmeas	0.099	1.248
Number of reflections	41088
<I/σ(I)>	15.55	1.78
Completeness [%]	99.1
Redundancy	13.26
CC(1/2)	0.999	0.800

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