5KKA

E. coli malate dehydrogenase with the inhibitor 6DHNAD

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL9-2
Synchrotron site	SSRL
Beamline	BL9-2
Temperature [K]	100
Detector technology	CCD
Collection date	2016-05-20
Detector	MARMOSAIC 325 mm CCD
Wavelength(s)	0.9795
Spacegroup name	P 21 21 21
Unit cell lengths	77.530, 83.832, 89.275
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.400 - 1.750
R-factor	0.1554
Rwork	0.154
R-free	0.18070
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3hhp
RMSD bond length	0.010
RMSD bond angle	1.103
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHENIX (1.10_2155)
Refinement software	PHENIX (1.10_2155)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	39.400	1.780
High resolution limit [Å]	1.750	1.750
Rmerge	0.075	0.548
Number of reflections	58987
<I/σ(I)>	14.3	2.6
Completeness [%]	99.2	94
Redundancy	4.9	4.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6	291	0.1 M MES, pH 6.0, 21% PEG 6,000