5XIC

Crystal Structure of HasAp with Fe-5,10,15-triphenylporphyrin

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 1 21 1
Unit cell lengths	45.652, 83.460, 83.489
Unit cell angles	90.00, 89.95, 90.00

Refinement procedure

Resolution	19.480 - 1.450
R-factor	0.194
Rwork	0.193
R-free	0.21770
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3w8o
RMSD bond length	0.008
RMSD bond angle	1.480
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	1.500
High resolution limit [Å]	1.450	3.120	1.450
Rmerge	0.028	0.023	0.204
Rmeas	0.034	0.028	0.255
Rpim	0.019	0.015	0.151
Total number of observations	330905
Number of reflections	107752
<I/σ(I)>	16.6
Completeness [%]	96.2	97.4	80
Redundancy	3.1	3.2	2.4
CC(1/2)		0.998	0.914

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	293	15% v/v PEG 400, 50mM Tris-HCl (pH8.5), 50mM KPi buffer (pH7.0), 100mM MgCl2, 15% v/v PEG 400