5KMF

Structure of CavAb in complex with nimodipine

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	2015-02-25
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.9199
Spacegroup name	P 21 2 21
Unit cell lengths	125.280, 125.365, 191.625
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.790 - 3.200
R-factor	0.21906
Rwork	0.217
R-free	0.25572
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4ms2
RMSD bond length	0.013
RMSD bond angle	1.664
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	0.112	0.686
Number of reflections	55285
<I/σ(I)>	15.2	3.5
Completeness [%]	99.8	99.8
Redundancy	9.3	9
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 nimodipine