6KA0

Silver-bound E.coli Malate dehydrogenase

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL17U1
Synchrotron site	SSRF
Beamline	BL17U1
Temperature [K]	100
Detector technology	CCD
Collection date	2018-10-12
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.97914
Spacegroup name	P 1 21 1
Unit cell lengths	50.860, 152.830, 78.500
Unit cell angles	90.00, 108.75, 90.00

Refinement procedure

Resolution	48.161 - 2.220
R-factor	0.2221
Rwork	0.220
R-free	0.27160
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5kka
Data reduction software	xia2 (2.0)
Data scaling software	Aimless (0.7.2)
Phasing software	PHASER (2.8.2)
Refinement software	PHENIX (1.14_3260:000)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.940	50.940	2.280
High resolution limit [Å]	2.220	9.930	2.220
Rmerge	0.071	0.032	0.682
Rmeas	0.083	0.037	0.794
Rpim	0.042	0.018	0.400
Total number of observations	211450	2385	15464
Number of reflections	55114	642	4017
<I/σ(I)>	12.2	33.4	2.1
Completeness [%]	98.6	98.1	98.3
Redundancy	3.8	3.7	3.8
CC(1/2)	0.998	0.998	0.714

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.5	298	PEG3350 20%, DL-Malic acid 0.1M (pH 5.5)