7ER9

Crystal structure of human Biliverdin IX-beta reductase B with Febuxostat (TEI)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PAL/PLS BEAMLINE 11C
Synchrotron site	PAL/PLS
Beamline	11C
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-10-10
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97942
Spacegroup name	P 21 21 2
Unit cell lengths	82.041, 117.352, 41.606
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.730 - 1.450
R-factor	0.1562
Rwork	0.155
R-free	0.19040
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1he5
RMSD bond length	0.011
RMSD bond angle	1.226
Data reduction software	HKL-2000
Data scaling software	HKL-2000 (1.16_3549)
Phasing software	PHASER
Refinement software	PHENIX (1.16_3549)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	47.730	1.501
High resolution limit [Å]	1.449	1.449
Rmerge	0.067	0.394
Number of reflections	69794	6592
<I/σ(I)>	15.43
Completeness [%]	96.7
Redundancy	9.2
CC(1/2)	0.999	0.826

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	291.15	1.9-2.0M Ammonium sulfate, 0.1M Bis-tris (pH 6.5)