5XHL

Crystal Structure of HasAp with Gallium Phthalocyanine

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SPRING-8 BEAMLINE BL41XU
Synchrotron site	SPring-8
Beamline	BL41XU
Temperature [K]	100
Detector technology	CCD
Collection date	2014-07-03
Detector	RAYONIX MX-225
Wavelength(s)	1.000
Spacegroup name	P 61
Unit cell lengths	153.625, 153.625, 36.761
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	38.410 - 2.500
R-factor	0.1927
Rwork	0.190
R-free	0.23830
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3w8o
RMSD bond length	0.011
RMSD bond angle	1.567
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	2.540
High resolution limit [Å]	2.500	6.780	2.500
Rmerge	0.106	0.040	0.358
Rmeas	0.121	0.045	0.421
Rpim	0.056	0.020	0.217
Total number of observations	72808
Number of reflections	17415
<I/σ(I)>	8.2
Completeness [%]	98.5	98.6	99.4
Redundancy	4.2	4.6	3.1
CC(1/2)		0.995	0.825

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6	293	0.91M MgSO4, 50mM MES (pH5.6), 50mM KPi (pH7.0)