6HGF

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

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	CCD
Collection date	2012-07-17
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.9184
Spacegroup name	P 21 21 21
Unit cell lengths	72.300, 75.580, 79.880
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	34.160 - 1.651
R-factor	0.1586
Rwork	0.157
R-free	0.18730
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6hgd
RMSD bond length	0.006
RMSD bond angle	0.793
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]	34.160	1.750
High resolution limit [Å]	1.650	1.650
Rmeas	0.063	0.536
Number of reflections	52767	8272
<I/σ(I)>	18.4	3.01
Completeness [%]	99.0	97.5
Redundancy	4.1	4.2
CC(1/2)	0.999	0.828

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	0.2 M ammonium sulfate, 20 % w/v PEG 3350