6FXB

Bovine beta-lactoglobulin variant A at pH 4.0

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE MASSIF-1
Synchrotron site	ESRF
Beamline	MASSIF-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2015-06-15
Detector	DECTRIS PILATUS3 2M
Wavelength(s)	0.9660
Spacegroup name	P 2 21 21
Unit cell lengths	67.110, 75.610, 140.620
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	60.566 - 2.000
R-factor	0.234
Rwork	0.232
R-free	0.26950
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.005
RMSD bond angle	0.838
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.10.1_2155)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	60.566	60.566	2.040
High resolution limit [Å]	1.990	8.900	1.990
Rmerge	0.066	0.046	0.529
Rmeas	0.073	0.051	0.609
Number of reflections	46190	546	3397
<I/σ(I)>	11.46	23.95	2.67
Completeness [%]	92.5	81.9	93.6
Redundancy	4.291	4.588	3.744
CC(1/2)	0.998	0.997	0.865

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		300	BLGA (15 mg/ml) in 50 mM sodium citrate/citric acid pH 4.0 2 ul BLGA and 2 ul 12% PEG 4000, 150 mM magnesium nitrate