4XPV

Neutron and X-ray structure analysis of xylanase: N44D at pH6

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	290
Detector technology	IMAGE PLATE
Collection date	2013-03-27
Detector	RIGAKU RAXIS IV++
Wavelength(s)	1.54
Spacegroup name	P 21 21 21
Unit cell lengths	49.194, 60.287, 70.520
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	20.000 - 2.000
Rwork	0.264
R-free	0.30400
RMSD bond length	0.014
RMSD bond angle	1.213
Data reduction software	SCALEPACK
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	2.110	1.760
High resolution limit [Å]	1.700	2.000	1.700
Rmerge	0.071	0.369	0.468
Number of reflections	22851
<I/σ(I)>	13.4	1.6	2.8
Completeness [%]	96.2
Redundancy	4	2	3.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	291	16% PEG8000, 0.2 M NaI, 0.1 M HEPES at pH 7.0
1	VAPOR DIFFUSION, SITTING DROP	7	291	16% PEG8000, 0.2 M NaI, 0.1 M HEPES at pH 7.0