4OGX

Crystal structure of Fab DX-2930 in complex with human plasma kallikrein at 2.4 Angstrom resolution

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU FR-E+ SUPERBRIGHT
Temperature [K]	100
Detector technology	CCD
Collection date	2013-02-21
Detector	RIGAKU SATURN 944+
Wavelength(s)	1.5418
Spacegroup name	P 21 21 2
Unit cell lengths	109.610, 171.500, 42.320
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	41.120 - 2.400
R-factor	0.188
Rwork	0.185
R-free	0.23600
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2any
RMSD bond length	0.012
RMSD bond angle	1.464
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	REFMAC (5.7.0032)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.450
High resolution limit [Å]	2.400	2.400
Rmerge	0.112	0.477
Number of reflections	32218	426
<I/σ(I)>	15.74	2.9
Completeness [%]	99.9	99.6
Redundancy	6.7	4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	289	FAB DX-2930 AND HUMAN PLASMA KALLIKREIN VCID 7481 AT 150 UM OR 11.7 MG/ML AGAINST WIZ3-4 screen condition H7, 30% MPD, 10% PEG 3350, 0.1 M imidazole pH 6.5, 0.2 M ammonium sulfate, unique puck ID QJO1-12, crystal tracking ID 242118H7 , VAPOR DIFFUSION, SITTING DROP, temperature 289K