5JBA

Crystal structure of factor IXa variant V16I K98T Y177T I212V in complex with PPACK

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID29
Synchrotron site	ESRF
Beamline	ID29
Temperature [K]	100
Detector technology	PIXEL
Collection date	2015-06-30
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.9763
Spacegroup name	P 21 21 21
Unit cell lengths	44.041, 65.718, 96.761
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	54.370 - 1.400
R-factor	0.1542
Rwork	0.153
R-free	0.17900
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2wph
RMSD bond length	0.016
RMSD bond angle	1.575
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]	54.370	1.450
High resolution limit [Å]	1.400	1.400
Rmerge	0.047	0.147
Number of reflections	54056
<I/σ(I)>	21.52	3.49
Completeness [%]	96.3	90.52
Redundancy	4.7	3

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, 18% PEG6000