6JQH

Crystal structure of MaDA

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL17U1
Synchrotron site	SSRF
Beamline	BL17U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-10-06
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.97949
Spacegroup name	P 1 21 1
Unit cell lengths	74.665, 115.381, 95.870
Unit cell angles	90.00, 96.23, 90.00

Refinement procedure

Resolution	44.044 - 2.303
R-factor	0.1868
Rwork	0.186
R-free	0.22640
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3vte
RMSD bond length	0.009
RMSD bond angle	0.996
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX ((1.11.1_2575: ???))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.340
High resolution limit [Å]	2.300	6.240	2.300
Rmerge	0.133	0.070	0.617
Rmeas	0.143	0.075	0.663
Rpim	0.052	0.028	0.242
Number of reflections	65797	3544	3397
<I/σ(I)>	10.1
Completeness [%]	92.4	97.2	95.2
Redundancy	7.3	7.2	7.1
CC(1/2)		0.996	0.902

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	291	0.2 M Zinc acetate dihydrate, 0.1 M Sodium cacodylate trihydrate, pH 6.5, 18% PEG 8000