5KLG

Structure of CavAb(W195Y) 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	2015-04-30
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.9199
Spacegroup name	P 21 2 21
Unit cell lengths	125.915, 126.030, 192.120
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.938 - 3.300
R-factor	0.2803
Rwork	0.279
R-free	0.30290
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4ms2
RMSD bond length	0.013
RMSD bond angle	1.864
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]	3.300	3.300
Rmerge	0.126	0.742
Number of reflections	46609
<I/σ(I)>	13.4	3.3
Completeness [%]	95.0	100
Redundancy	9.5	9.9
CC(1/2)	0.998

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