7ER7

Crystal structure of hyman Biliverdin IX-beta reductase B with Tamibarotene (A80)

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	82.253, 117.859, 42.023
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.900 - 1.700
R-factor	0.178
Rwork	0.177
R-free	0.20960
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1he5
RMSD bond length	0.006
RMSD bond angle	0.928
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]	50.000	1.759
High resolution limit [Å]	1.698	1.698
Rmerge	0.095	0.406
Number of reflections	45334	45334
<I/σ(I)>	11.65
Completeness [%]	98.5
Redundancy	10.9
CC(1/2)	0.998	0.806

Crystallization Conditions

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