9JBQ

Structure of the complex between h1F3 Fab and PcrV fragment

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2013-02-13
Detector	RIGAKU RAXIS IV++
Wavelength(s)	1.5418
Spacegroup name	P 1
Unit cell lengths	44.680, 52.005, 69.964
Unit cell angles	99.02, 104.61, 115.21

Refinement procedure

Resolution	23.499 - 2.000
R-factor	0.1718
Rwork	0.169
R-free	0.21560
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	in-house model
RMSD bond length	0.007
RMSD bond angle	1.136
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	MOLREP
Refinement software	PHENIX (1.8.1_1168)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	10.000	2.030
High resolution limit [Å]	2.000	5.430	2.000
Rmerge	0.074	0.034	0.322
Total number of observations	125724
Number of reflections	33570	1739	1579
<I/σ(I)>	11
Completeness [%]	94.9	98.1	90.9
Redundancy	3.7	3.7	3.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	0.125 M Calcium chloride dehydrate, 0.1 M Sodium acetate trihydrate pH5.6, 24%w/v PEG3350