4ZZ3

Human GAR transformylase in complex with GAR and pemetrexed

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	2015-01-28
Detector	RDI CMOS_8M
Wavelength(s)	1.0001
Spacegroup name	P 32 2 1
Unit cell lengths	74.983, 74.983, 100.934
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	39.848 - 2.504
R-factor	0.2002
Rwork	0.196
R-free	0.24330
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4YKS
RMSD bond length	0.002
RMSD bond angle	0.695
Data scaling software	SCALEPACK (2.5.6)
Phasing software	PHASER
Refinement software	PHENIX (phenix.refine 1.9)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.540
High resolution limit [Å]	2.500	6.780	2.500
Rmerge	0.067	0.058	0.356
Rmeas	0.072	0.062	0.398
Rpim	0.025	0.021	0.175
Total number of observations	93726
Number of reflections	11694
<I/σ(I)>	17.5
Completeness [%]	99.6	97.4	99.4
Redundancy	8	8.4	4.9
CC(1/2)		0.995	0.904

Crystallization Conditions

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