3X2I

X-ray structure of PcCel45A N92D apo form at 298K.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU
Temperature [K]	273
Detector technology	IMAGE PLATE
Collection date	2014-07-31
Detector	RIGAKU RAXIS IV++
Wavelength(s)	1.54
Spacegroup name	P 21 21 21
Unit cell lengths	46.172, 59.027, 64.356
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	43.501 - 1.600
R-factor	0.1264
Rwork	0.124
R-free	0.15100
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.016
RMSD bond angle	1.555
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX ((phenix.refine: 1.9_1692))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.700
High resolution limit [Å]	1.600	1.600
Number of reflections	23719
<I/σ(I)>	17.4	8.3
Completeness [%]	99.2	95.3
Redundancy	13.3	11.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	293	65% 3-methyl-1,5-pentanediol, 50 mM Tris-HCl, pH 7.5, VAPOR DIFFUSION, SITTING DROP, temperature 293K