4ZYW

Human GAR transformylase in complex with GAR and N-({5-[(2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-6-yl)propyl]thiophen-2-yl}carbonyl)-L-glutamic acid (AGF94)

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	2014-04-06
Detector	RDI CMOS_8M
Wavelength(s)	1.0001
Spacegroup name	P 32 2 1
Unit cell lengths	75.256, 75.256, 100.621
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	39.825 - 2.050
R-factor	0.1654
Rwork	0.162
R-free	0.20240
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4X72
RMSD bond length	0.008
RMSD bond angle	1.137
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	2.090
High resolution limit [Å]	2.050	5.560	2.050
Rmerge	0.103	0.068	0.544
Rmeas	0.108	0.071	0.584
Rpim	0.033	0.022	0.206
Total number of observations	220599
Number of reflections	21298
<I/σ(I)>	10.2
Completeness [%]	99.7	98.8	97.3
Redundancy	10.4	10.1	6.7
CC(1/2)		0.997	0.897

Crystallization Conditions

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