3X2O

Neutron and X-ray joint refined structure of PcCel45A apo form at 298K.

Experimental procedure

Experimental method	LAUE
Source type	SPALLATION SOURCE
Source details	J-PARC MLF BEAMLINE BL-03
Synchrotron site	JPARC MLF
Beamline	BL-03
Temperature [K]	298
Detector technology	STORAGE PHOSPHORS
Collection date	2014-04-25
Detector	IBIX (BL03), J-PARC
Wavelength(s)	2.5-5.4
Spacegroup name	P 21 21 21
Unit cell lengths	46.152, 59.067, 64.285
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	18.826 - 1.500
R-factor	0.2298
Rwork	0.228
R-free	0.25060
RMSD bond length	0.008
RMSD bond angle	1.208
Data reduction software	STARGazer
Data scaling software	STARGazer
Refinement software	PHENIX ((phenix.refine: 1.9_1692))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	20.400	1.550	1.020
High resolution limit [Å]	1.500	1.500	1.000
Rmerge	0.245	0.501	0.299
Number of reflections	25581
<I/σ(I)>	3.9	1.4	6.5
Completeness [%]	93.3	81.1	99.4
Redundancy	3.9	2.1	6.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8	293	60% 3-methyl-1,5-pentanediol, 50 mM Tris-HCl, pH 7.5, VAPOR DIFFUSION, SITTING DROP, temperature 293K
1	VAPOR DIFFUSION, SITTING DROP	8	293	60% 3-methyl-1,5-pentanediol, 50 mM Tris-HCl, pH 7.5, VAPOR DIFFUSION, SITTING DROP, temperature 293K