7O0K

Crystal structure of recombinant chichen liver Bile Acid Binding Protein (cL-BABP) in complex with cholic acid

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04
Synchrotron site	Diamond
Beamline	I04
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-06-24
Detector	DECTRIS EIGER2 X 16M
Wavelength(s)	0.9795
Spacegroup name	P 21 21 21
Unit cell lengths	60.679, 62.920, 77.569
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.870 - 1.830
R-factor	0.2366
Rwork	0.234
R-free	0.28030
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1tvq
RMSD bond length	0.012
RMSD bond angle	2.041
Data reduction software	XDS
Data scaling software	SCALA
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0258)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	62.920	1.930
High resolution limit [Å]	1.830	1.830
Rmerge	0.061	0.856
Rmeas	0.066	0.919
Rpim	0.025	0.331
Number of reflections	26839	3830
<I/σ(I)>	13.6	2.4
Completeness [%]	99.8
Redundancy	7.4
CC(1/2)	0.999	0.819

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	281	10 % vol/vol 2-propanol, 20 % PEG4000 and 100 mM Hepes, pH 7.5