3Q6C

X-ray crystal structure of duf2500 (pf10694) from klebsiella pneumoniae, northeast structural genomics consortium target kpr96

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS BEAMLINE X4A
Synchrotron site	NSLS
Beamline	X4A
Temperature [K]	100
Detector technology	CCD
Collection date	2010-10-15
Detector	ADSC QUANTUM 4
Wavelength(s)	0.979
Spacegroup name	P 1 21 1
Unit cell lengths	58.714, 93.613, 137.340
Unit cell angles	90.00, 97.31, 90.00

Refinement procedure

Resolution	49.450 - 2.600
R-factor	0.242
Rwork	0.225
R-free	0.28400
Structure solution method	SAD
RMSD bond length	0.007
RMSD bond angle	1.320
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	SOLVE
Refinement software	CNS (1.2)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.690
High resolution limit [Å]	2.600	2.600
Rmerge	0.064	0.390
Number of reflections	74845
Completeness [%]	94.3	88.4
Redundancy		1.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	291	0.1M HEPES (pH 7.5), 40% PEG8k, and 0.1M potassium nitrate, VAPOR DIFFUSION, SITTING DROP, temperature 291K