4LN1

CRYSTAL STRUCTURE OF L-lactate dehydrogenase from Bacillus cereus ATCC 14579 complexed with calcium, NYSGRC Target 029452

Experimental procedure

Experimental method	SAD
Source type	SYNCHROTRON
Source details	NSLS BEAMLINE X29A
Synchrotron site	NSLS
Beamline	X29A
Temperature [K]	100
Detector technology	CCD
Collection date	2013-04-12
Detector	ADSC QUANTUM 315
Wavelength(s)	0.9791
Spacegroup name	P 1 21 1
Unit cell lengths	83.719, 75.453, 100.145
Unit cell angles	90.00, 89.99, 90.00

Refinement procedure

Resolution	42.980 - 1.900
R-factor	0.2103
Rwork	0.209
R-free	0.24100
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4lmr
RMSD bond length	0.008
RMSD bond angle	1.244
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.930
High resolution limit [Å]	1.900	5.160	1.900
Rmerge	0.064	0.044	0.426
Number of reflections	184605
<I/σ(I)>	10.8
Completeness [%]	95.4	90.4	95.4
Redundancy	2	1.9	2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	298	0.2M Ca-acetate, 0.1M sodium cacodylate:HCl, pH 6.5, 40% PEG300, VAPOR DIFFUSION, SITTING DROP, temperature 298K