8JIJ

Alanine decarboxylase

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL18U1
Synchrotron site	SSRF
Beamline	BL18U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-06-19
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.979
Spacegroup name	P 31 2 1
Unit cell lengths	163.485, 163.485, 50.203
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	17.570 - 2.500
R-factor	0.17517
Rwork	0.173
R-free	0.22213
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	1.531
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	PHASER
Refinement software	REFMAC (5.8.0352)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.540
High resolution limit [Å]	2.500	6.780	2.500
Rmerge	0.128	0.077	0.603
Rmeas	0.141	0.085	0.672
Rpim	0.060	0.036	0.292
Total number of observations	142739
Number of reflections	26556	1331	1308
<I/σ(I)>	3.2
Completeness [%]	99.3	93.7	99.9
Redundancy	5.4	5.6	5.1
CC(1/2)	0.973	0.968	0.754

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		289	3.5M Sodium formate, pH 7.0