7EO6

X-ray structure analysis of xylanase

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL18U1
Synchrotron site	SSRF
Beamline	BL18U1
Temperature [K]	100
Detector technology	CCD
Collection date	2020-11-16
Detector	ADSC QUANTUM 315r
Wavelength(s)	1.0
Spacegroup name	P 1
Unit cell lengths	35.800, 42.476, 59.734
Unit cell angles	74.32, 87.40, 86.11

Refinement procedure

Resolution	30.720 - 1.900
R-factor	0.193
Rwork	0.192
R-free	0.21640
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1m4w
Data reduction software	iMOSFLM
Data scaling software	Aimless (0.7.4)
Phasing software	MOLREP
Refinement software	PHENIX (1.13_2998)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	38.520	38.520	1.940
High resolution limit [Å]	1.900	9.110	1.900
Rmerge	0.103	0.080	0.210
Rmeas	0.125	0.098	0.262
Rpim	0.070	0.055	0.154
Total number of observations	82664	837	4752
Number of reflections	25769	232	1645
<I/σ(I)>	7.5	12.2	4.3
Completeness [%]	96.7	96.7	95.3
Redundancy	3.2	3.6	2.9
CC(1/2)	0.969	0.919	0.760

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6	291	15% PEG 8000, 0.2M NaI, 0.1M MES, pH6.0