6QI6

Trigonal form of WT recombinant bovine beta-lactoglobulin

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SEALED TUBE
Source details	Agilent SuperNova
Temperature [K]	120
Detector technology	CCD
Collection date	2017-01-10
Detector	AGILENT ATLAS CCD
Wavelength(s)	1.54
Spacegroup name	P 32 2 1
Unit cell lengths	52.732, 52.732, 110.330
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	14.070 - 2.000
R-factor	0.1917
Rwork	0.186
R-free	0.24560
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5htd
RMSD bond length	0.010
RMSD bond angle	1.628
Data reduction software	CrysalisPro
Data scaling software	Aimless (0.3.11)
Phasing software	PHASER
Refinement software	REFMAC (5.8.0232)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	14.070	14.070	2.050
High resolution limit [Å]	2.000	8.720	2.000
Rmerge	0.049	0.024	0.405
Rmeas	0.060	0.032	0.555
Rpim	0.034	0.020	0.377
Total number of observations	31832
Number of reflections	12441	127	929
<I/σ(I)>	9.5
Completeness [%]	99.2	70.1	97.8
Redundancy	2.6	2.1	1.9
CC(1/2)	0.998	0.993	0.681

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8	297	2.80 M (NH4)2SO4 in 0.1 M Tris-HCl pH 8.0