5ZO0

Neutron structure of xylanase at pD5.4

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	NUCLEAR REACTOR
Source details	FRM II BEAMLINE BIODIFF
Synchrotron site	FRM II
Beamline	BIODIFF
Temperature [K]	295
Detector technology	IMAGE PLATE
Collection date	2017-10-01
Detector	BIODIFF
Wavelength(s)	2.66
Spacegroup name	P 21 21 21
Unit cell lengths	49.700, 60.026, 70.592
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	22.864 - 1.648
R-factor	0.1885
Rwork	0.186
R-free	0.22910
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2dfc
RMSD bond length	0.011
RMSD bond angle	1.015
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	PHENIX
Refinement software	PHENIX (1.11.1_2575)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.700
High resolution limit [Å]	1.650	3.780	1.650
Rmerge	0.133	0.047	0.558
Rmeas	0.170	0.057	0.752
Rpim	0.103	0.032	0.500
Total number of observations	44926
Number of reflections	22574	2022	1728
<I/σ(I)>	7.1
Completeness [%]	86.1	85.8	80.6
Redundancy	2	2.9	1.6
CC(1/2)		0.978	0.445

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5	295	0.1M Tris, 0.1M NaCl, 1mM DTT, pH8.0, 2% PEG 3350, 0.2M NaI