5KLS

Structure of CavAb in complex with Br-dihydropyridine derivative UK-59811

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	2014-09-17
Detector	ADSC QUANTUM 315r
Wavelength(s)	1.75
Spacegroup name	P 21 2 21
Unit cell lengths	125.470, 125.870, 191.705
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.812 - 3.299
R-factor	0.2755
Rwork	0.274
R-free	0.30040
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.013
RMSD bond angle	1.856
Data reduction software	HKL-2000
Data scaling software	SCALA
Phasing software	PHASER
Refinement software	PHENIX (dev_1839)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000	3.480
High resolution limit [Å]	3.299	3.299
Rmerge	0.117	0.601
Number of reflections	42515
<I/σ(I)>	13.1	3.1
Completeness [%]	99.7	87.4
Redundancy	9.4	9.2
CC(1/2)	0.997

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 UK-59811