5TTG

Crystal structure of catalytic domain of GLP with MS012

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 19-ID
Synchrotron site	APS
Beamline	19-ID
Temperature [K]	100
Detector technology	CCD
Collection date	2014-08-21
Detector	ADSC QUANTUM 315
Wavelength(s)	0.97915
Spacegroup name	P 21 21 21
Unit cell lengths	74.429, 95.900, 102.113
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.010 - 1.660
R-factor	0.1711
Rwork	0.171
R-free	0.19170
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3k5k
RMSD bond length	0.009
RMSD bond angle	1.448
Data reduction software	HKL-3000
Data scaling software	SCALEPACK
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0155)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.690
High resolution limit [Å]	1.660	4.500	1.660
Rmerge	0.118	0.074	0.883
Rmeas	0.128
Rpim	0.049
Total number of observations	591766
Number of reflections	86624
<I/σ(I)>	7.4
Completeness [%]	100.0	99.3	100
Redundancy	6.8	6.6	6.5
CC(1/2)		0.993	0.789

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.6	293	20% PEG 4000, 20% IProp, 0.1 M NaCitrate pH5.6