4ZYY

Human GAR transformylase in complex with GAR and (S)-2-({5-[4-(2-Amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]-pyrimidin-6-yl)butyl]thiophene-3-carbonyl}amino)pentanedioic acid (AGF118)

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	75.005, 75.005, 100.853
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	39.832 - 1.850
R-factor	0.1703
Rwork	0.168
R-free	0.19590
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4X76
RMSD bond length	0.007
RMSD bond angle	1.056
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	PHASER (2.5.6)
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.880
High resolution limit [Å]	1.850	5.020	1.850
Rmerge	0.064	0.045	0.488
Rmeas	0.067	0.048	0.532
Rpim	0.021	0.015	0.204
Total number of observations	270530
Number of reflections	28587
<I/σ(I)>	19
Completeness [%]	99.4	96.5	93.2
Redundancy	9.5	9.9	5.8
CC(1/2)		0.998	0.879

Crystallization Conditions

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