4ZYT

Human GAR transformylase in complex with GAR and N-{4-[4-(2-Amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-6-yl)benzyl]benzoyl}-L-glutamic acid (AGF23)

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	75.174, 75.174, 100.550
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	39.791 - 1.702
R-factor	0.1676
Rwork	0.167
R-free	0.18270
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4X73
RMSD bond length	0.006
RMSD bond angle	1.112
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	1.730
High resolution limit [Å]	1.700	4.610	1.700
Rmerge	0.099	0.081	0.457
Rmeas	0.104	0.086	0.495
Rpim	0.032	0.027	0.182
Total number of observations	376419
Number of reflections	67458
<I/σ(I)>	16
Completeness [%]	99.5	98.5	93
Redundancy	10.3	10.2	6.2
CC(1/2)		0.996	0.877

Crystallization Conditions

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