5Z6F

High-pressure Crystal Structure Analysis of DHFR(0.1 MPa)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	AichiSR BEAMLINE BL2S1
Synchrotron site	AichiSR
Beamline	BL2S1
Temperature [K]	297
Detector technology	CCD
Collection date	2016-02-08
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.75
Spacegroup name	P 21 21 21
Unit cell lengths	34.114, 45.913, 99.079
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	41.658 - 1.801
R-factor	0.1791
Rwork	0.177
R-free	0.21010
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1rx2
RMSD bond length	0.007
RMSD bond angle	1.175
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	MOLREP
Refinement software	PHENIX ((1.13_2998))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	41.660	1.840
High resolution limit [Å]	1.800	1.800
Rmerge	0.109	0.717
Number of reflections	15050
<I/σ(I)>	11.6
Completeness [%]	100.0
Redundancy	7.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		277	PEG 400, CaCl, imidazole buffer