8SWR

Structure of K. lactis PNP S42E 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	2013-10-14
Detector	ADSC QUANTUM 315
Wavelength(s)	1.075
Spacegroup name	P 1 21 1
Unit cell lengths	89.430, 111.005, 97.870
Unit cell angles	90.00, 108.30, 90.00

Refinement procedure

Resolution	29.890 - 2.300
R-factor	0.203
Rwork	0.201
R-free	0.23630
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.003
RMSD bond angle	0.638
Data reduction software	MOSFLM
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]	30.000	30.000	2.340
High resolution limit [Å]	2.300	6.230	2.300
Rmerge	0.070	0.035	0.823
Total number of observations	337016
Number of reflections	80600	4084	3991
<I/σ(I)>	11.9
Completeness [%]	99.9	98.5	100
Redundancy	4.2	4.1	4.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5	292	20% (w/v) PEG 3,350, 0.2 M di-Ammonium citrate