6KE5

Structure of CavAb in complex with Diltiazem and Amlodipine

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 8.2.1
Synchrotron site	ALS
Beamline	8.2.1
Temperature [K]	100
Detector technology	CCD
Collection date	2016-02-12
Detector	ADSC QUANTUM 315r
Wavelength(s)	1.0
Spacegroup name	P 2 21 21
Unit cell lengths	124.730, 124.990, 191.940
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.706 - 2.803
R-factor	0.2522
Rwork	0.249
R-free	0.29210
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.016
RMSD bond angle	1.705
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	MOLREP
Refinement software	PHENIX (1.10_2155)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	44.706	2.950
High resolution limit [Å]	2.800	2.800
Rmerge	0.095	0.487
Number of reflections	66929	9478
<I/σ(I)>	10.3	2.4
Completeness [%]	90.8	89.3
Redundancy	4.7	4
CC(1/2)	0.994	0.861

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5	298	0.1M Na-citrate,pH5.0,2M Ammonium Sulfate