7SU4

Dihydroneopterin aldolase (DHNA) Tyr53Phe from Yersinia pestis co-crystallized with 7,8-dihydroneopterin

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-03-03
Detector	DECTRIS PILATUS 200K
Wavelength(s)	1.54
Spacegroup name	P 2 21 21
Unit cell lengths	71.370, 81.155, 96.514
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	33.470 - 1.780
R-factor	0.169
Rwork	0.167
R-free	0.20950
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6ojo
RMSD bond length	0.015
RMSD bond angle	1.290
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX (1.17)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	35.000	35.000	1.810
High resolution limit [Å]	1.780	4.830	1.780
Rmerge	0.074	0.044	0.535
Rmeas	0.083	0.050	0.700
Rpim	0.036	0.022	0.446
Total number of observations	253737
Number of reflections	54195	2928	2612
<I/σ(I)>	7.6
Completeness [%]	99.7	99.9	98
Redundancy	4.7	4.7	2.2
CC(1/2)		0.997	0.808

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	0.05 - 0.1M BisTris, 0.1-0.2 M CaCl2, 0 - 0.1M NaCl, 43 - 49% MPD