8HFJ

Crystal Structure of CbAR mutant (H162F) in complex with NADP+ and a bulky 1,3-cyclodiketone

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SEALED TUBE
Source details	BRUKER D8 QUEST
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-09-22
Detector	Bruker PHOTON II
Wavelength(s)	1.542
Spacegroup name	P 41 21 2
Unit cell lengths	124.920, 124.920, 133.778
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	24.110 - 2.750
R-factor	0.20806
Rwork	0.205
R-free	0.27012
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7yb1
RMSD bond length	0.008
RMSD bond angle	1.654
Data reduction software	SAINT
Data scaling software	SAINT
Phasing software	MOLREP
Refinement software	REFMAC (5.5)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	24.110	5.894	2.846
High resolution limit [Å]	2.750	4.690	2.750
Number of reflections	26700	10756	53315
<I/σ(I)>	7.9
Completeness [%]	99.8
Redundancy	6.8
CC(1/2)	0.983

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION		291	0.1 M HEPES pH 7.5, 15% isopropanol and 19% PEG4000