8K4K

Crystal structure of human Biliverdin IX-beta reductase B with Olsalazine carbon derivative

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PAL/PLS BEAMLINE 5C (4A)
Synchrotron site	PAL/PLS
Beamline	5C (4A)
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-06-23
Detector	DECTRIS EIGER X 9M
Wavelength(s)	0.97957
Spacegroup name	P 21 21 2
Unit cell lengths	82.143, 117.304, 41.559
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	33.910 - 1.700
R-factor	0.1627
Rwork	0.161
R-free	0.19200
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	1.057
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHENIX
Refinement software	PHENIX ((1.19.2_4158: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	33.910	1.762
High resolution limit [Å]	1.700	1.700
Rmerge	0.057	0.254
Rmeas	0.060	0.276
Rpim	0.018	0.102
Number of reflections	44971
<I/σ(I)>	23.03	3.83
Completeness [%]	99.9
Redundancy	9.3
CC(1/2)	0.999	0.936

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		291	1.9~2.0M Ammonium sulfate, 0.1M Bis-tris, pH 6.5