7YB2

Crystal Structure of anthrol reductase (CbAR) in complex with NADP+ and emodin

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NFPSS BEAMLINE BL19U1
Synchrotron site	NFPSS
Beamline	BL19U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-12-10
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.979
Spacegroup name	P 2 21 21
Unit cell lengths	66.797, 123.362, 126.111
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.890 - 1.850
R-factor	0.15285
Rwork	0.151
R-free	0.18763
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3is3
RMSD bond length	0.012
RMSD bond angle	1.759
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	MOLREP
Refinement software	REFMAC (5.5)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.880
High resolution limit [Å]	1.850	5.020	1.850
Rmerge	0.999	0.047	0.569
Total number of observations	1074411
Number of reflections	89048	4816	3968
<I/σ(I)>	8.3
Completeness [%]	99.1	100	90.3
Redundancy	12.1	12.1	7.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		291	0.1 M HEPES pH 7.5, 15% isopropanol and 20% PEG4000