5HQC

A Glycoside Hydrolase Family 97 enzyme R171K variant from Pseudoalteromonas sp. strain K8

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL17U
Synchrotron site	SSRF
Beamline	BL17U
Temperature [K]	100
Detector technology	CCD
Collection date	2015-10-24
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.987
Spacegroup name	P 32 2 1
Unit cell lengths	119.934, 119.934, 183.136
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	32.384 - 2.001
R-factor	0.1443
Rwork	0.143
R-free	0.16330
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5hq4
RMSD bond length	0.007
RMSD bond angle	0.824
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX (1.10_2155)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	40.000	40.000	2.070
High resolution limit [Å]	2.000	4.310	2.000
Rmerge	0.099	0.045	0.572
Rmeas	0.106	0.049	0.615
Rpim	0.039	0.018	0.224
Total number of observations	780997
Number of reflections	102949
<I/σ(I)>	10.6
Completeness [%]	99.7	98.4	99.9
Redundancy	7.6	7.5	7.5
CC(1/2)		0.998	0.920

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	283	0.1M Bis-Tris-HCl (pH 6.5), 0.3M magnesium formate dihydrate