5KMH

Structure of CavAb in complex with Br-verapamil

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	2015-09-25
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.9198
Spacegroup name	P 21 2 21
Unit cell lengths	125.535, 125.525, 191.960
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.830 - 3.200
R-factor	0.25344
Rwork	0.251
R-free	0.29411
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4ms2
RMSD bond length	0.013
RMSD bond angle	1.802
Data reduction software	HKL-2000
Data scaling software	SCALA
Phasing software	PHASER
Refinement software	REFMAC (5.8.0073)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000	3.370
High resolution limit [Å]	3.200	3.200
Rmerge	0.188	0.861
Number of reflections	39188
<I/σ(I)>	6	1.7
Completeness [%]	97.7	98.8
Redundancy	4.9	5
CC(1/2)	0.984

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5	298	CHAPSO:DMPC BICELLES,0.1M Na-citrate,pH5.0,2M Ammonium Sulfate,100uM Br-verapamil