4ZZ0

Human GAR transformylase in complex with GAR and (S)-2-(8-(2-Amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-6-yl)octanamido)pentanedioic acid (AGF147)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 4.2.2
Synchrotron site	ALS
Beamline	4.2.2
Temperature [K]	100
Detector technology	CMOS
Collection date	2014-08-24
Detector	RDI CMOS_8M
Wavelength(s)	1.0001
Spacegroup name	P 32 2 1
Unit cell lengths	75.240, 75.240, 100.409
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	39.769 - 1.650
R-factor	0.1611
Rwork	0.160
R-free	0.18520
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4X78
RMSD bond length	0.006
RMSD bond angle	1.153
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	PHASER (2.5.6)
Refinement software	PHENIX (phenix.refine 1.9)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.680
High resolution limit [Å]	1.650	4.480	1.650
Rmerge	0.077	0.056	0.453
Rmeas	0.081	0.059	0.492
Rpim	0.025	0.018	0.186
Total number of observations	387613
Number of reflections	40099
<I/σ(I)>	17.2
Completeness [%]	99.8	98.5	97.7
Redundancy	9.7	10.2	6.2
CC(1/2)		0.998	0.874

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	277	18 % PEG4000, 2 % PEG400, 0.33 M NaCl