4ZYZ

Human GAR transformylase in complex with GAR and (S)-2-(7-(2-Amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-6-yl)heptanamido)pentanedioic acid (AGF145)

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	75.501, 75.501, 101.111
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	39.995 - 1.600
R-factor	0.1656
Rwork	0.165
R-free	0.18760
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4X77
RMSD bond length	0.006
RMSD bond angle	1.185
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	1.630
High resolution limit [Å]	1.600	4.340	1.600
Rmerge	0.063	0.045	0.478
Rmeas	0.066	0.048	0.533
Rpim	0.021	0.015	0.227
Total number of observations	428756
Number of reflections	44634
<I/σ(I)>	18.8
Completeness [%]	99.5	95.7	95.3
Redundancy	9.6	10	4.6
CC(1/2)		0.998	0.840

Crystallization Conditions

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