4TLJ

Ultra-high resolution crystal structure of caprine Beta-lactoglobulin

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	AUSTRALIAN SYNCHROTRON BEAMLINE MX2
Synchrotron site	Australian Synchrotron
Beamline	MX2
Temperature [K]	110
Detector technology	CCD
Collection date	2014-04-09
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.9537
Spacegroup name	P 1 21 1
Unit cell lengths	52.320, 54.580, 56.390
Unit cell angles	90.00, 107.31, 90.00

Refinement procedure

Resolution	23.140 - 1.170
R-factor	0.1322
Rwork	0.132
R-free	0.15910
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1bso
RMSD bond length	0.009
RMSD bond angle	1.655
Data reduction software	MOSFLM (0.1.27)
Data scaling software	SCALA (3.3.20)
Phasing software	MOLREP (11.0.05)
Refinement software	REFMAC (5.8.0071)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	53.836	23.142	1.230
High resolution limit [Å]	1.170	3.700	1.170
Rmerge		0.047	0.694
Rmeas	0.087
Rpim	0.032	0.019	0.276
Total number of observations	729152	24197	104869
Number of reflections	101724
<I/σ(I)>	12.2	32	2.6
Completeness [%]	99.6	98.9	99.1
Redundancy	7.2	7.3	7.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.8	293	0.2 M 1,6-hexanediol, 0.2 M 1-butanol, 0.2 M (RS)-1,2-propanediol, 0.2 M 2-propanol, 0.2 M 1,4-butanediol, 0.2 M 1,3-propanediol, 10% (w/v) PEG 20000, 20% (v/v) PEG MME 550 and 100 mM MES/imidazole