6CYF

PcrV fragment with bound Fab

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	Cu FINE FOCUS
Temperature [K]	100
Detector technology	CCD
Collection date	2014-03-25
Detector	RIGAKU SATURN 944
Wavelength(s)	1.54
Spacegroup name	P 21 21 21
Unit cell lengths	80.686, 160.384, 260.681
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	35.000 - 2.780
R-factor	0.21631
Rwork	0.215
R-free	0.24905
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4jbu
RMSD bond length	0.009
RMSD bond angle	1.417
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0189)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	35.000	2.784
High resolution limit [Å]	2.775	2.775
Rmerge	0.115	0.800
Rmeas	0.120	0.800
Rpim	0.033	0.547
Number of reflections	86545	845
<I/σ(I)>	20.7	2
Completeness [%]	100.0	100
Redundancy	13.4	13.9
CC(1/2)	0.999	0.776

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	293	0.2 M of Ammonium Sulfate, 0.1 M of HEPES, pH 7.5 and 25% w/v of Polyethylene glycol 3350