5XKB

Crystal Structure of HasAp with Fe-5,15-bisethynyl-10,20-diphenylporphyrin

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SPRING-8 BEAMLINE BL26B2
Synchrotron site	SPring-8
Beamline	BL26B2
Temperature [K]	100
Detector technology	CCD
Collection date	2016-11-09
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	1.000
Spacegroup name	P 61
Unit cell lengths	153.330, 153.330, 36.919
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	19.170 - 1.900
R-factor	0.1682
Rwork	0.167
R-free	0.18880
RMSD bond length	0.011
RMSD bond angle	1.450
Data scaling software	SCALEPACK
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0158)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.970
High resolution limit [Å]	1.900	4.090	1.900
Rmerge	0.043	0.028	0.211
Rmeas	0.045	0.030	0.226
Rpim	0.014	0.009	0.078
Total number of observations	422418
Number of reflections	40002
<I/σ(I)>	17.5
Completeness [%]	99.9	99.9	99
Redundancy	10.6	10.5	8
CC(1/2)		0.999	0.974

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	293	50mM Tris-HCl (pH7.0), 50mM KPi buffer (pH7.0), 100mM lithium sulfate, 500mM Potassium sodium tartrate