8HFK

Crystal Structure of CbAR mutant (H162F) in complex with NADP+ and halogenated aryl ketone

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SEALED TUBE
Source details	BRUKER D8 QUEST
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-10-18
Detector	Bruker PHOTON II
Wavelength(s)	1.542
Spacegroup name	P 41 21 2
Unit cell lengths	124.867, 124.867, 133.195
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	24.050 - 2.900
R-factor	0.20553
Rwork	0.202
R-free	0.28943
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7yb1
RMSD bond length	0.007
RMSD bond angle	1.616
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]	24.250	3.899	2.978
High resolution limit [Å]	2.875	3.620	2.875
Number of reflections	23926	23308	45957
<I/σ(I)>	8.3
Completeness [%]	99.6
Redundancy	9.8
CC(1/2)	0.987

Crystallization Conditions

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