7ER8

Crystal structure of human Biliverdin IX-beta reductase B with Sulfasalazine (SAS)

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	82.160, 117.367, 41.606
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.750 - 1.450
R-factor	0.1664
Rwork	0.166
R-free	0.19910
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1he5
RMSD bond length	0.014
RMSD bond angle	1.470
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	1.498
High resolution limit [Å]	1.446	1.446
Rmerge	0.097	0.452
Number of reflections	72377	6896
<I/σ(I)>	15.11
Completeness [%]	99.4
Redundancy	9.8
CC(1/2)	0.999	0.721

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)