6WFZ

Crystal structure of Fab399 in complex with NPNA3 peptide from circumsporozoite protein

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 23-ID-D
Synchrotron site	APS
Beamline	23-ID-D
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-03-29
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	1.03324
Spacegroup name	P 1 21 1
Unit cell lengths	63.395, 87.604, 89.645
Unit cell angles	90.00, 101.06, 90.00

Refinement procedure

Resolution	46.747 - 1.840
R-factor	0.1876
Rwork	0.186
R-free	0.22450
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	Homology model
RMSD bond length	0.006
RMSD bond angle	0.831
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	PHENIX ((1.16_3549: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.880
High resolution limit [Å]	1.840	1.840
Rpim	0.052	0.380
Number of reflections	80717	3088
<I/σ(I)>	18.6	1.1
Completeness [%]	97.2	74.4
Redundancy	3	1.9
CC(1/2)	0.917	0.692

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.2	293.15	20% PEG 3350, 0.2 M potassium fluoride, pH 7.2