5JBC

Crystal structure of factor IXa variant V16I K98T Y177T I213V 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	2014-09-29
Detector	DECTRIS PILATUS3 2M
Wavelength(s)	0.8729
Spacegroup name	P 21 21 21
Unit cell lengths	44.340, 65.800, 97.320
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	27.250 - 1.900
R-factor	0.1683
Rwork	0.166
R-free	0.21300
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2wph
RMSD bond length	0.005
RMSD bond angle	0.901
Data reduction software	iMOSFLM (7.11)
Data scaling software	Aimless (0.3.11)
Phasing software	MOLREP (11.2.08)
Refinement software	REFMAC (5.8.0078)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	27.250	1.968
High resolution limit [Å]	1.900	1.900
Rmerge	0.150	0.874
Number of reflections	23122
<I/σ(I)>	12.35	3.14
Completeness [%]	100.0	100
Redundancy	16.3	15.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	293	6 mg/mL protein-inhibitor complex, 0.1M MES pH 6.5, 20% PEG6000