5JB9

Crystal structure of factor IXa K98T variant in complex with PPACK

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID23-2
Synchrotron site	ESRF
Beamline	ID23-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2015-05-07
Detector	DECTRIS PILATUS3 2M
Wavelength(s)	0.8729
Spacegroup name	P 21 21 21
Unit cell lengths	44.270, 67.050, 97.150
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	14.919 - 1.300
R-factor	0.1522
Rwork	0.151
R-free	0.17620
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2wph
RMSD bond length	0.017
RMSD bond angle	1.518
Data reduction software	iMOSFLM (7.11)
Data scaling software	Aimless (0.3.11)
Phasing software	MOLREP (11.2.08)
Refinement software	REFMAC (5.8.0073)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	14.920	1.346
High resolution limit [Å]	1.300	1.300
Rmerge	0.065	0.697
Number of reflections	71402
<I/σ(I)>	9.51	1.81
Completeness [%]	99.4	100
Redundancy	4.5	4.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	293	6 mg/mL protein/inhibitor complex 0.1 M MES pH 6.5 18% PEG6000