6KY5

Crystal structure of a hydrolase mutant

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL19U1
Synchrotron site	SSRF
Beamline	BL19U1
Temperature [K]	100
Detector technology	CCD
Collection date	2019-08-30
Detector	RAYONIX MX-300
Wavelength(s)	1.0
Spacegroup name	P 21 21 2
Unit cell lengths	87.549, 129.789, 51.760
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	24.887 - 1.631
R-factor	0.1692
Rwork	0.169
R-free	0.18230
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5xh3
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX ((1.13_2998: ???))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	25.000	25.000	1.690
High resolution limit [Å]	1.630	3.510	1.630
Rmerge	0.063	0.053	0.525
Rmeas	0.067	0.056	0.566
Rpim	0.021	0.018	0.208
Total number of observations	644782
Number of reflections	71809	7769	7155
<I/σ(I)>	14.6
Completeness [%]	96.6	99.4	97.6
Redundancy	9	9.7	7.1
CC(1/2)		0.996	0.900

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8	295	(NH4)2SO4