6KWZ

Crystal structure of fragmin F3 domain with calcium ion

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	AichiSR BEAMLINE BL2S1
Synchrotron site	AichiSR
Beamline	BL2S1
Temperature [K]	90
Detector technology	CCD
Collection date	2019-02-28
Detector	ADSC QUANTUM 315r
Wavelength(s)	1.12
Spacegroup name	P 21 21 21
Unit cell lengths	46.648, 55.076, 69.890
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	35.596 - 1.551
R-factor	0.192
Rwork	0.191
R-free	0.21640
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3ffk
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	MOLREP
Refinement software	PHENIX (1.15_3459: ???)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	35.596	35.596	1.650
High resolution limit [Å]	1.550	4.630	1.550
Rmerge	0.083	0.023	1.312
Rmeas	0.090	0.025	1.431
Total number of observations	175682
Number of reflections	26672	1107	4192
<I/σ(I)>	15.02	60.4	1.56
Completeness [%]	99.8	99.5	99.1
Redundancy	6.587	6.665	6.061
CC(1/2)	0.999	0.999	0.676

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	100mM MES-NaOH (pH 6.0), 20% PEG 3350