5XIB

Crystal Structure of HasAp with Fe-5,15-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	154.551, 154.551, 36.793
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	19.320 - 2.300
R-factor	0.1799
Rwork	0.178
R-free	0.22400
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3w8o
RMSD bond length	0.008
RMSD bond angle	1.605
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	2.380
High resolution limit [Å]	2.300	4.950	2.300
Rmerge	0.060	0.029	0.348
Rmeas	0.065	0.030	0.391
Rpim	0.026	0.009	0.174
Total number of observations	113803
Number of reflections	20401
<I/σ(I)>	16.1
Completeness [%]	89.7	100	89.8
Redundancy	5.6	10.4	4.6
CC(1/2)		1.000	0.909

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6	293	50mM MES (pH6.0), 50mM KPi buffer (pH7.0), 500mM Potassium sodium tartrate