6HGI

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

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	72.615, 75.490, 79.130
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	35.044 - 1.517
R-factor	0.1695
Rwork	0.169
R-free	0.19290
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6hgg
RMSD bond length	0.010
RMSD bond angle	1.031
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]	37.745	1.610
High resolution limit [Å]	1.517	1.520
Rmeas	0.081	1.006
Number of reflections	127704
<I/σ(I)>	18.15	2.16
Completeness [%]	98.2
Redundancy	13.5
CC(1/2)	0.999	0.809

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