5XIE

Crystal Structure of HasAp with 5-ethynyl-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	2015-09-28
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	1.000
Spacegroup name	P 61
Unit cell lengths	153.622, 153.622, 36.825
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	18.800 - 2.050
R-factor	0.1742
Rwork	0.173
R-free	0.20300
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3w8o
RMSD bond length	0.009
RMSD bond angle	1.477
Data reduction software	DENZO
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	2.120
High resolution limit [Å]	2.050	4.420	2.050
Rmerge	0.057	0.041	0.114
Rmeas	0.060	0.043	0.120
Rpim	0.019	0.014	0.038
Total number of observations	329462
Number of reflections	31662
<I/σ(I)>	20
Completeness [%]	99.8	98.5	100
Redundancy	10.4	10	9.8
CC(1/2)		0.999	0.995

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	293	50mM HEPES (pH7.5), 50mM KPi buffer (pH7.0), 0.63M ammonium sulfate