4ZZ2

HUMAN GAR TRANSFORMYLASE IN COMPLEX WITH GAR AND (S)-2-({5-[3-(2-AMINO-4-OXO-4,7-DIHYDRO-3H-PYRROLO[2,3-D]PYRIMIDIN-6-YL)-PROPYL]-THIOPHENE-3-CARBONYL}-AMINO)-PENTANEDIOIC ACID

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	75.577, 75.577, 100.995
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	39.981 - 1.451
R-factor	0.1422
Rwork	0.141
R-free	0.16240
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4X7A
RMSD bond length	0.006
RMSD bond angle	1.144
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	1.480
High resolution limit [Å]	1.450	3.940	1.450
Rmerge	0.066	0.046	0.521
Rmeas	0.069	0.049	0.580
Rpim	0.021	0.015	0.247
Total number of observations	613832
Number of reflections	59354
<I/σ(I)>	18.2
Completeness [%]	99.6	96.2	96.8
Redundancy	10.3	10.1	4.9
CC(1/2)		0.998	0.824

Crystallization Conditions

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