7YB1

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

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SEALED TUBE
Source details	BRUKER D8 QUEST
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-09-22
Detector	Bruker PHOTON II
Wavelength(s)	1.542
Spacegroup name	P 41 21 2
Unit cell lengths	124.624, 124.624, 134.213
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	23.660 - 3.300
R-factor	0.21025
Rwork	0.206
R-free	0.28500
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3is3
RMSD bond length	0.007
RMSD bond angle	1.614
Data reduction software	PROTEUM PLUS
Data scaling software	SAINT (V8.38A)
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0238)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	23.660	6.399	3.095
High resolution limit [Å]	2.988	5.096	2.988
Rmerge	0.156
Number of reflections	15527	8413	41362
<I/σ(I)>	7.2
Completeness [%]	99.2
Redundancy	5.13

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