7U4H

Crystal Structure of Penicillin-binding protein 1A (Pbp1a) from Chlamydia trachomatis

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-F
Synchrotron site	APS
Beamline	21-ID-F
Temperature [K]	100
Detector technology	CCD
Collection date	2020-07-02
Detector	RAYONIX MX-300
Wavelength(s)	0.97872
Spacegroup name	H 3 2
Unit cell lengths	175.790, 175.790, 339.700
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	47.600 - 3.100
R-factor	0.1936
Rwork	0.192
R-free	0.21590
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	MR-rosetta based on PDB entries 2jch-A 5u2g-B 3vma-A 4oon-A 2olv_B
RMSD bond length	0.003
RMSD bond angle	0.557
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	MR-Rosetta
Refinement software	PHENIX (1.20.1)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	3.180
High resolution limit [Å]	3.100	13.860	3.100
Rmerge	0.112	0.036	0.580
Rmeas	0.128	0.042	0.658
Number of reflections	36840	423	2672
<I/σ(I)>	11.77	26.53	2.95
Completeness [%]	99.8	90.4	100
Redundancy	4.35	3.657	4.437
CC(1/2)	0.995	0.997	0.820

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	287	RigakuReagents Wizard3/4 screen condition B8: 100mM HEPES/NaOH pH 7.0, 10% (w/V) PEG 8000: ChtrB.19241.a.D11.PD228392 at 15.5mg/ml + 1mM imipenem: tray: 313782 b8: cryo: 25% EG: puck HIO1-1.