5JB8

Crystal structure of factor IXa variant K98T 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	2015-05-07
Detector	DECTRIS PILATUS3 2M
Wavelength(s)	0.8729
Spacegroup name	P 21 21 21
Unit cell lengths	44.230, 67.140, 96.830
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	16.770 - 1.450
R-factor	0.1532
Rwork	0.152
R-free	0.18520
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1wph
RMSD bond length	0.014
RMSD bond angle	1.546
Data reduction software	iMOSFLM (7.1.1)
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]	16.770	1.502
High resolution limit [Å]	1.450	1.450
Rmerge	0.081	0.701
Number of reflections	51455
<I/σ(I)>	7.22	1.8
Completeness [%]	99.2	98.97
Redundancy	4.4	4.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	293	6 mg/mL protein-inhibitor complex, 0.1M MES pH 6.5, 18-20% PEG6000