4OCY

Fab for methotrexate (unbound apo)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 17-ID
Synchrotron site	APS
Beamline	17-ID
Temperature [K]	200
Detector technology	PIXEL
Detector	PSI PILATUS 6M
Spacegroup name	P 21 3
Unit cell lengths	144.369, 144.369, 144.369
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	25.470 - 2.790
R-factor	0.1835
Rwork	0.182
R-free	0.20580
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.300
Data scaling software	SCALA (3.3.16)
Phasing software	MOLREP
Refinement software	BUSTER-TNT (BUSTER 2.11.5)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	83.351	83.351	2.940
High resolution limit [Å]	2.786	8.810	2.790
Rmerge		0.078	0.540
Total number of observations		5469	25559
Number of reflections	25192
<I/σ(I)>	10.4	6.9	1.3
Completeness [%]	99.6	97.2	100
Redundancy	7.1	6.6	7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	3.5		Ammonium sulphate, citrate pH 3.5, VAPOR DIFFUSION