6HGE

Crystal structure of Alpha1-antichymotrypsin variant NewBG-I in the uncleaved S-conformation

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	2011-09-16
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.91841
Spacegroup name	P 1 21 1
Unit cell lengths	58.000, 124.710, 127.500
Unit cell angles	90.00, 90.91, 90.00

Refinement procedure

Resolution	34.538 - 2.800
R-factor	0.192
Rwork	0.184
R-free	0.26240
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1yxa
RMSD bond length	0.009
RMSD bond angle	1.040
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]	34.538	2.970
High resolution limit [Å]	2.800	2.800
Rmeas	0.091	0.581
Number of reflections	43876
<I/σ(I)>	15.31	2.62
Completeness [%]	98.1
Redundancy	3.86

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	0.2 M NaCl, 0.1 M Tris-HCl, pH 8.5, 25 % PEG 3350 supplemented with 10 % of a 0.5 M NaF solution, and additional 0.1 ul of a silver bullets bio reagent mixture consisting of thymidine, adenosine 3,5-cyclic monophosphate sodium salt monohydrate, sarcosine, 4-aminobenzoic acid, acarbose, inosine, 0.02 M HEPES sodium pH 6.8