5XA4

Crystal Structure of HasAp with Fe-5,15-Diazaporphyrin

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	154.002, 154.002, 36.626
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	19.050 - 1.300
R-factor	0.169
Rwork	0.168
R-free	0.18290
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3w8o
RMSD bond length	0.008
RMSD bond angle	1.618
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	1.350
High resolution limit [Å]	1.300	2.800	1.300
Rmerge	0.043	0.033	0.303
Rmeas	0.046	0.035	0.332
Rpim	0.015	0.012	0.133
Total number of observations	1060408
Number of reflections	122191
<I/σ(I)>	14.8
Completeness [%]	99.5	99.3	96.9
Redundancy	8.7	9	5.8
CC(1/2)		0.999	0.926

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