4ZYV

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)butyl]thiophen-2-yl}carbonyl)-L-glutamic acid (AGF71)

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	75.203, 75.203, 100.626
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	39.816 - 2.053
R-factor	0.1681
Rwork	0.166
R-free	0.19230
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1mej
RMSD bond length	0.007
RMSD bond angle	1.071
Data reduction software	DENZO
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	2.090
High resolution limit [Å]	2.050	5.560	2.050
Rmerge	0.096	0.059	0.536
Rmeas	0.101	0.062	0.574
Rpim	0.031	0.019	0.199
Total number of observations	222995
Number of reflections	21095
<I/σ(I)>	10.4
Completeness [%]	99.8	98.1	98.7
Redundancy	10.6	10	7.7
CC(1/2)		0.998	0.891

Crystallization Conditions

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