8SWS

Structure of K. lactis PNP S42E-H98R variant bound to transition state analog DADMe-IMMUCILLIN G and sulfate

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS BEAMLINE X29A
Synchrotron site	NSLS
Beamline	X29A
Temperature [K]	100
Detector technology	CCD
Collection date	2013-10-31
Detector	ADSC QUANTUM 315
Wavelength(s)	1.075
Spacegroup name	P 1 21 1
Unit cell lengths	89.883, 111.120, 97.963
Unit cell angles	90.00, 108.79, 90.00

Refinement procedure

Resolution	47.680 - 1.990
R-factor	0.196
Rwork	0.194
R-free	0.22710
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.018
RMSD bond angle	1.501
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	PHASER
Refinement software	PHENIX ((1.20.1_4487: ???))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.020
High resolution limit [Å]	1.990	5.400	1.990
Rmerge	0.128	0.089	0.984
Total number of observations	467792
Number of reflections	124549	6348	6179
<I/σ(I)>	10.1
Completeness [%]	100.0	99.4	99.9
Redundancy	3.8	3.8	3.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	292	25% (w/v) PEG 3,350, 0.2 M Lithium sulphate and 0.1 M BIS-TRIS