5JBB

Crystal structure of factor IXa variant V16I K98T Y177T I213V in complex with EGR-chloromethylketone

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	44.310, 66.610, 97.050
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	21.599 - 1.560
R-factor	0.1598
Rwork	0.158
R-free	0.19010
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2wph
RMSD bond length	0.016
RMSD bond angle	1.579
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]	21.600	1.616
High resolution limit [Å]	1.560	1.560
Rmerge	0.070	0.748
Number of reflections	41579
<I/σ(I)>	12.4	2.1
Completeness [%]	99.7	99.49
Redundancy	6	5.7

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