4ZYX

Human GAR transformylase in complex with GAR and (S)-2-({4-[4-(2-Amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]-pyrimidin-6-yl)butyl]thiophene-2-carbonyl}amino)pentanedioic acid (AGF117)

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	75.328, 75.328, 100.856
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	39.897 - 1.650
R-factor	0.1596
Rwork	0.159
R-free	0.18120
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4X75
RMSD bond length	0.006
RMSD bond angle	1.104
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	0.061	0.043	0.426
Rmeas	0.064	0.046	0.460
Rpim	0.019	0.014	0.167
Total number of observations	429232
Number of reflections	40368
<I/σ(I)>	21.9
Completeness [%]	99.7	95	99.1
Redundancy	10.6	10.1	6.9
CC(1/2)		0.998	0.899

Crystallization Conditions

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