7VME

Crystal structure of a hydrolase in apo form 2

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL17B1
Synchrotron site	SSRF
Beamline	BL17B1
Temperature [K]	100
Detector technology	CCD
Collection date	2021-07-04
Detector	RAYONIX MX300HE
Wavelength(s)	1.0
Spacegroup name	P 21 21 21
Unit cell lengths	44.700, 65.954, 82.885
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	27.600 - 1.780
R-factor	0.1754
Rwork	0.172
R-free	0.21010
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6sbn
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX (1.19.2_4158)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	30.000	30.000	1.840
High resolution limit [Å]	1.780	3.830	1.780
Rmerge	0.097	0.035	0.856
Rmeas	0.103	0.038	0.917
Rpim	0.036	0.014	0.327
Total number of observations	196620
Number of reflections	24158	2582	2374
<I/σ(I)>	7.9
Completeness [%]	99.9	99.5	100
Redundancy	8.1	7.7	7.7
CC(1/2)		0.999	0.805

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	295	20% PEG 8000, 0.2M calcium acelate, 0.1M sodium cacodylate