6VRY

Structure of NCI09 fab in complex with SIV V2 peptide

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 22-ID
Synchrotron site	APS
Beamline	22-ID
Temperature [K]	100
Detector technology	CCD
Collection date	2017-12-28
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	1.0
Spacegroup name	P 21 21 21
Unit cell lengths	65.760, 72.087, 100.833
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	31.260 - 1.400
R-factor	0.1484
Rwork	0.147
R-free	0.16800
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5wt9
RMSD bond length	0.010
RMSD bond angle	1.127
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHENIX
Refinement software	PHENIX ((1.14_3260: ???))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	40.000	40.000	1.420
High resolution limit [Å]	1.400	3.800	1.400
Rmerge	0.044	0.030	0.414
Rmeas	0.050	0.035	0.544
Rpim	0.024	0.016	0.347
Number of reflections	87297	4199	3051
<I/σ(I)>	17.6
Completeness [%]	92.0	82.7	65.8
Redundancy	3.4	3.8	1.6
CC(1/2)		0.994	0.655

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	4.6	273	22% w/v PEG4000, 0.1 M sodium acetate, pH 4.6, cryoprotectant: 20% ethylene glycol