7BR2

BT4096 a gut microbial diltiazem-metabolizing enzyme

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSRRC BEAMLINE TPS 05A
Synchrotron site	NSRRC
Beamline	TPS 05A
Temperature [K]	100
Detector technology	CCD
Collection date	2020-01-17
Detector	RAYONIX MX300HE
Wavelength(s)	1.0000
Spacegroup name	P 21 21 21
Unit cell lengths	86.693, 133.797, 182.322
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	24.940 - 2.330
R-factor	0.183
Rwork	0.182
R-free	0.22150
Structure solution method	SAD
RMSD bond length	0.007
RMSD bond angle	0.971
Phasing software	AutoSol
Refinement software	PHENIX (1.13_2998)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	25.000	2.410
High resolution limit [Å]	2.330	2.330
Rmerge	0.101	0.667
Rpim	0.039	0.257
Number of reflections	91059	8956
<I/σ(I)>	25.06	3.6
Completeness [%]	99.8	99.3
Redundancy	7.5	7.4
CC(1/2)	0.936	0.856

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		298	protein: 10 mg/mL in 20 mM Tris, 500 mM NaCl, 10 mM DTT, pH 8.5 reservoir: 20% PEG 6000, 0.25 M Na-citrate, pH 5.5